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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/tRNA-4a4444d8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRNA-4a4444d8/inputs/seq.fa: 1 curr_seq: _GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCUAUGGCUUAGUUGGUUAAAGCGCCUGUCUUGUAAACAGGAGAUCCUGGGUUCGAACCGAGAUACCGAAUCAACCA 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 1 Temperature: 1.100000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -324.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268896 (E_RNA) where: Base-Base interactions energy: -12.623 where: short stacking energy: -12.623 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -460.018867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.018867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.018867 (E_RNA) where: Base-Base interactions energy: -202.828 where: short stacking energy: -202.828 Base-Backbone interact. energy: -0.226 local terms energy: -256.964263 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -384.546021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.546021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.546021 (E_RNA) where: Base-Base interactions energy: -157.344 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.012 local terms energy: -227.189881 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -36.299 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -372.644688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644688 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.155 local terms energy: -216.679118 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -35.991 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -340.179131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.179131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179131 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.245 local terms energy: -189.949040 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -26.464 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -328.979534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.979534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.979534 (E_RNA) where: Base-Base interactions energy: -19.127 where: short stacking energy: -19.127 Base-Backbone interact. energy: -0.000 local terms energy: -309.852069 where: bonds (distance) C4'-P energy: -76.452 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -35.692 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -328.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.977471 (E_RNA) where: Base-Base interactions energy: -19.125 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.000 local terms energy: -309.852069 where: bonds (distance) C4'-P energy: -76.452 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -35.692 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -328.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.619661 (E_RNA) where: Base-Base interactions energy: -19.123 where: short stacking energy: -19.123 Base-Backbone interact. energy: -0.000 local terms energy: -309.496367 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -35.692 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -328.847902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.847902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847902 (E_RNA) where: Base-Base interactions energy: -19.131 where: short stacking energy: -19.131 Base-Backbone interact. energy: -0.000 local terms energy: -309.717139 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -328.381990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.381990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.381990 (E_RNA) where: Base-Base interactions energy: -19.128 where: short stacking energy: -19.128 Base-Backbone interact. energy: -0.000 local terms energy: -309.253444 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -35.567 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -328.562792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.562792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.562792 (E_RNA) where: Base-Base interactions energy: -19.126 where: short stacking energy: -19.126 Base-Backbone interact. energy: -0.000 local terms energy: -309.436510 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -35.750 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -538.325542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.325542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325542 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -193.673 Base-Backbone interact. energy: -2.079 local terms energy: -226.328386 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -45.111 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -421.927590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.927590 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.699 local terms energy: -213.597385 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -418.769396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.769396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.769396 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -153.756 Base-Backbone interact. energy: 0.327 local terms energy: -214.291757 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -428.014434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.014434 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -138.836 Base-Backbone interact. energy: -2.175 local terms energy: -183.748241 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -425.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.138055 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.701 local terms energy: -183.575394 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -9.079 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -349.889653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889653 (E_RNA) where: Base-Base interactions energy: -177.580 where: short stacking energy: -104.060 Base-Backbone interact. energy: -2.002 local terms energy: -170.307455 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -295.611887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.611887 (E_RNA) where: Base-Base interactions energy: -132.101 where: short stacking energy: -91.024 Base-Backbone interact. energy: -2.173 local terms energy: -161.337860 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: 1.952 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -263.424769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.424769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.424769 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.397 local terms energy: -139.419669 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 2.650 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -296.556043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.556043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.556043 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -98.383 Base-Backbone interact. energy: 8.705 local terms energy: -154.693527 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -11.814 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -227.135327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.135327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135327 (E_RNA) where: Base-Base interactions energy: -91.375 where: short stacking energy: -65.058 Base-Backbone interact. energy: 3.330 local terms energy: -139.091111 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -5.759 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -571.061004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061004 (E_RNA) where: Base-Base interactions energy: -321.495 where: short stacking energy: -171.131 Base-Backbone interact. energy: 0.767 local terms energy: -250.332808 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -518.006851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.006851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.006851 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -159.169 Base-Backbone interact. energy: 0.335 local terms energy: -221.430583 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -515.876355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876355 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.289 local terms energy: -207.221235 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -32.909 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -449.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964774 (E_RNA) where: Base-Base interactions energy: -248.981 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.612 local terms energy: -200.371628 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -28.654 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -423.959252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.959252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.959252 (E_RNA) where: Base-Base interactions energy: -221.399 where: short stacking energy: -129.489 Base-Backbone interact. energy: 3.018 local terms energy: -205.578727 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -25.753 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -343.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765331 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.164 local terms energy: -181.447058 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -13.296 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -339.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.926306 (E_RNA) where: Base-Base interactions energy: -165.629 where: short stacking energy: -115.383 Base-Backbone interact. energy: -1.683 local terms energy: -172.614469 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -322.624848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.624848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624848 (E_RNA) where: Base-Base interactions energy: -155.793 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.910 local terms energy: -165.921384 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -11.227 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -239.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937348 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -68.815 Base-Backbone interact. energy: 0.153 local terms energy: -137.138492 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: 7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -234.130956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.130956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.130956 (E_RNA) where: Base-Base interactions energy: -94.000 where: short stacking energy: -72.519 Base-Backbone interact. energy: 1.942 local terms energy: -142.072822 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: 0.807 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -601.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.629291 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -185.611 Base-Backbone interact. energy: -1.093 local terms energy: -241.128590 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -45.257 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: 5 Temperature: 0.950000 Total energy: -599.267169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267169 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -189.005 Base-Backbone interact. energy: 0.066 local terms energy: -234.077452 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -541.430137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430137 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -189.130 Base-Backbone interact. energy: -1.465 local terms energy: -241.235492 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -41.540 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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.065010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.065010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.065010 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.948 local terms energy: -202.071402 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -25.613 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -447.776896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776896 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -148.919 Base-Backbone interact. energy: 3.578 local terms energy: -210.264702 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -32.347 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -394.793573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.793573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.793573 (E_RNA) where: Base-Base interactions energy: -195.210 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.435 local terms energy: -199.148991 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -25.927 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -360.377207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377207 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -110.826 Base-Backbone interact. energy: 0.888 local terms energy: -176.007802 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -19.628 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -309.045252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045252 (E_RNA) where: Base-Base interactions energy: -145.376 where: short stacking energy: -93.860 Base-Backbone interact. energy: -2.723 local terms energy: -160.945996 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -313.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.078310 (E_RNA) where: Base-Base interactions energy: -159.888 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.679 local terms energy: -152.511215 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -13.494 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -211.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.564890 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -54.368 Base-Backbone interact. energy: 1.928 local terms energy: -137.762753 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -624.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.705390 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -207.037 Base-Backbone interact. energy: 0.191 local terms energy: -246.481246 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -54.891 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -601.929562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929562 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -174.595 Base-Backbone interact. energy: 0.756 local terms energy: -227.081499 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -47.032 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -613.059189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.059189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.059189 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -198.989 Base-Backbone interact. energy: -1.417 local terms energy: -229.434163 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -50.575 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -460.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936567 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -151.134 Base-Backbone interact. energy: -1.240 local terms energy: -205.267130 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -29.566 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -433.585114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.585114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.585114 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.545 local terms energy: -207.630070 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -35.168 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -427.624847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.624847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.624847 (E_RNA) where: Base-Base interactions energy: -224.973 where: short stacking energy: -129.645 Base-Backbone interact. energy: 1.549 local terms energy: -204.200709 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -29.542 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -389.612980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612980 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -116.082 Base-Backbone interact. energy: 12.696 local terms energy: -179.575732 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -366.929414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.929414 (E_RNA) where: Base-Base interactions energy: -173.707 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.754 local terms energy: -192.468626 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -333.984279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.984279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.984279 (E_RNA) where: Base-Base interactions energy: -179.447 where: short stacking energy: -83.856 Base-Backbone interact. energy: 1.134 local terms energy: -155.671028 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -220.263673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.263673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.263673 (E_RNA) where: Base-Base interactions energy: -76.990 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.806 local terms energy: -142.467390 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -11.801 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -656.195275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.195275 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -205.490 Base-Backbone interact. energy: -2.671 local terms energy: -241.642313 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -51.667 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -620.879695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.879695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.879695 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -176.176 Base-Backbone interact. energy: -2.300 local terms energy: -228.826221 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -35.885 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -694.293553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.293553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.293553 (E_RNA) where: Base-Base interactions energy: -463.925 where: short stacking energy: -205.236 Base-Backbone interact. energy: -1.987 local terms energy: -228.381201 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -468.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132525 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -141.172 Base-Backbone interact. energy: -1.318 local terms energy: -200.088622 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -23.124 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: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -462.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.018237 (E_RNA) where: Base-Base interactions energy: -249.248 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.987 local terms energy: -211.783718 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -18.838 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -472.296035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.296035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296035 (E_RNA) where: Base-Base interactions energy: -285.435 where: short stacking energy: -123.363 Base-Backbone interact. energy: -2.059 local terms energy: -184.801635 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -15.427 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -431.305424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.305424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.305424 (E_RNA) where: Base-Base interactions energy: -256.502 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.686 local terms energy: -174.117303 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -22.683 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: 7 Temperature: 1.250000 Total energy: -368.580862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.580862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.580862 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -103.096 Base-Backbone interact. energy: 1.109 local terms energy: -176.772720 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -9.472 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -308.461184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.461184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.461184 (E_RNA) where: Base-Base interactions energy: -140.047 where: short stacking energy: -95.305 Base-Backbone interact. energy: 1.134 local terms energy: -169.547705 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -219.811758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.811758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.811758 (E_RNA) where: Base-Base interactions energy: -78.958 where: short stacking energy: -68.454 Base-Backbone interact. energy: 1.195 local terms energy: -142.049209 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -2.117 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -675.231060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.231060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.231060 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -216.914 Base-Backbone interact. energy: -0.756 local terms energy: -257.850773 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -61.429 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -639.160018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.160018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.160018 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -199.175 Base-Backbone interact. energy: -1.943 local terms energy: -223.024247 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -43.126 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -690.517485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.517485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.517485 (E_RNA) where: Base-Base interactions energy: -460.073 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.461 local terms energy: -229.983307 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -58.530 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -536.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298373 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.715 local terms energy: -227.402651 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -552.443818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443818 (E_RNA) where: Base-Base interactions energy: -333.486 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.964 local terms energy: -217.993947 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -41.036 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: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -400.687226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.687226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.687226 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -118.065 Base-Backbone interact. energy: 0.346 local terms energy: -182.031622 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -16.996 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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -392.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.399001 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -113.246 Base-Backbone interact. energy: 3.323 local terms energy: -169.922045 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -375.345004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.345004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.345004 (E_RNA) where: Base-Base interactions energy: -207.782 where: short stacking energy: -119.938 Base-Backbone interact. energy: -1.705 local terms energy: -165.858581 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -293.631505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.631505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.631505 (E_RNA) where: Base-Base interactions energy: -125.856 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.550 local terms energy: -167.225050 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -204.466330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.466330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.466330 (E_RNA) where: Base-Base interactions energy: -61.262 where: short stacking energy: -48.719 Base-Backbone interact. energy: 4.423 local terms energy: -147.627770 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: 3.754 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -670.766376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.766376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.766376 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.291 local terms energy: -253.563891 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -61.580 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -732.130239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.130239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.130239 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -212.843 Base-Backbone interact. energy: -2.405 local terms energy: -238.713760 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -622.330999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.330999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.330999 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -198.353 Base-Backbone interact. energy: -1.483 local terms energy: -221.052524 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -571.043839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043839 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.595 local terms energy: -219.637671 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -37.422 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -520.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164319 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.455 local terms energy: -215.687315 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -35.216 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -458.665703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.665703 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.254 local terms energy: -203.148673 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -31.377 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -367.734834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.734834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.734834 (E_RNA) where: Base-Base interactions energy: -193.163 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.700 local terms energy: -173.872165 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -360.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.356438 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -100.432 Base-Backbone interact. energy: 3.154 local terms energy: -159.009746 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -3.890 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -344.893994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.893994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.893994 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -99.256 Base-Backbone interact. energy: -1.763 local terms energy: -159.427080 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -15.669 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -239.720823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.720823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.720823 (E_RNA) where: Base-Base interactions energy: -93.832 where: short stacking energy: -47.864 Base-Backbone interact. energy: -1.928 local terms energy: -143.961201 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: 10.132 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -754.360495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.360495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.360495 (E_RNA) where: Base-Base interactions energy: -505.366 where: short stacking energy: -247.880 Base-Backbone interact. energy: -1.949 local terms energy: -247.044590 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -67.007 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -640.099421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.099421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.099421 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -167.222 Base-Backbone interact. energy: -1.945 local terms energy: -223.077090 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -612.480440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.480440 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -185.911 Base-Backbone interact. energy: -1.674 local terms energy: -223.445021 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -39.054 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -601.391843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391843 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -180.297 Base-Backbone interact. energy: 2.342 local terms energy: -226.053325 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -49.402 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: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -502.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528539 (E_RNA) where: Base-Base interactions energy: -309.385 where: short stacking energy: -159.007 Base-Backbone interact. energy: 1.646 local terms energy: -194.789582 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -35.644 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -427.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865353 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -123.241 Base-Backbone interact. energy: 0.423 local terms energy: -200.409527 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -357.360673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.360673 (E_RNA) where: Base-Base interactions energy: -182.285 where: short stacking energy: -114.794 Base-Backbone interact. energy: 0.012 local terms energy: -175.088110 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -313.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709693 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -87.548 Base-Backbone interact. energy: -2.895 local terms energy: -177.319367 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -17.764 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -247.050200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.050200 (E_RNA) where: Base-Base interactions energy: -124.074 where: short stacking energy: -72.478 Base-Backbone interact. energy: 2.121 local terms energy: -125.097639 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 8.996 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -296.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.334203 (E_RNA) where: Base-Base interactions energy: -155.204 where: short stacking energy: -93.637 Base-Backbone interact. energy: 0.496 local terms energy: -141.626780 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -774.556988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.556988 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -237.270 Base-Backbone interact. energy: -2.289 local terms energy: -250.937358 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -61.735 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: 11 Temperature: 0.950000 Total energy: -652.962316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.962316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.962316 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -175.210 Base-Backbone interact. energy: -2.904 local terms energy: -219.428183 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -30.025 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -622.617183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.617183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.617183 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -178.922 Base-Backbone interact. energy: 0.837 local terms energy: -241.049624 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -641.361159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.361159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.361159 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -205.903 Base-Backbone interact. energy: -0.324 local terms energy: -228.432791 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -55.312 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -560.906911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906911 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -168.282 Base-Backbone interact. energy: -1.589 local terms energy: -214.183616 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -448.981495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.981495 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -133.487 Base-Backbone interact. energy: 1.080 local terms energy: -204.920333 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -26.515 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -330.421481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421481 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -94.868 Base-Backbone interact. energy: 1.233 local terms energy: -161.668805 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -320.266226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.266226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.266226 (E_RNA) where: Base-Base interactions energy: -139.902 where: short stacking energy: -98.364 Base-Backbone interact. energy: -0.728 local terms energy: -179.636842 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -10.907 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -236.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.355531 (E_RNA) where: Base-Base interactions energy: -92.175 where: short stacking energy: -85.154 Base-Backbone interact. energy: 0.267 local terms energy: -144.447651 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -300.130569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.130569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.130569 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -71.328 Base-Backbone interact. energy: -1.854 local terms energy: -136.626351 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -764.406136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.406136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.406136 (E_RNA) where: Base-Base interactions energy: -502.998 where: short stacking energy: -220.656 Base-Backbone interact. energy: -1.553 local terms energy: -259.855041 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -679.031004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.031004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.031004 (E_RNA) where: Base-Base interactions energy: -452.563 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.447 local terms energy: -226.021398 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -624.008348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.008348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.008348 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -208.315 Base-Backbone interact. energy: 2.132 local terms energy: -224.488938 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -594.241138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241138 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -183.177 Base-Backbone interact. energy: 0.606 local terms energy: -224.027018 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -43.245 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -544.542477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542477 (E_RNA) where: Base-Base interactions energy: -353.540 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.997 local terms energy: -190.005376 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -443.081260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.081260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.081260 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.400 local terms energy: -195.383413 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -15.033 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -372.524859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524859 (E_RNA) where: Base-Base interactions energy: -197.601 where: short stacking energy: -110.199 Base-Backbone interact. energy: 1.932 local terms energy: -176.855845 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -330.325638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.325638 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -94.971 Base-Backbone interact. energy: 0.350 local terms energy: -160.716104 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -244.228958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.228958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.228958 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.600 local terms energy: -168.554755 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -7.910 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -280.986280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986280 (E_RNA) where: Base-Base interactions energy: -136.535 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.643 local terms energy: -143.808424 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: 5.288 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -754.867881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.867881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.867881 (E_RNA) where: Base-Base interactions energy: -491.292 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.097 local terms energy: -263.478702 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -58.056 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -675.854449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.854449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.854449 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -187.441 Base-Backbone interact. energy: -0.974 local terms energy: -231.097642 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -55.319 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -647.165627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.165627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.165627 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -213.461 Base-Backbone interact. energy: -1.751 local terms energy: -245.319302 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -54.282 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -599.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699929 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.562 local terms energy: -197.721244 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -27.161 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -574.948731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948731 (E_RNA) where: Base-Base interactions energy: -344.570 where: short stacking energy: -158.879 Base-Backbone interact. energy: -1.326 local terms energy: -229.052426 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -449.661205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.661205 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.848 local terms energy: -200.933749 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -34.050 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -376.476372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476372 (E_RNA) where: Base-Base interactions energy: -188.165 where: short stacking energy: -113.902 Base-Backbone interact. energy: -1.293 local terms energy: -187.018751 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -22.345 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -353.021519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.021519 (E_RNA) where: Base-Base interactions energy: -178.687 where: short stacking energy: -91.349 Base-Backbone interact. energy: -3.567 local terms energy: -170.766798 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -12.594 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -233.833011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.833011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.833011 (E_RNA) where: Base-Base interactions energy: -90.090 where: short stacking energy: -74.995 Base-Backbone interact. energy: -1.138 local terms energy: -142.604875 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: 0.927 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -228.887604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.887604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.887604 (E_RNA) where: Base-Base interactions energy: -90.150 where: short stacking energy: -64.766 Base-Backbone interact. energy: -2.278 local terms energy: -136.459187 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -1.308 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -757.487825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.487825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.487825 (E_RNA) where: Base-Base interactions energy: -506.846 where: short stacking energy: -209.149 Base-Backbone interact. energy: -1.838 local terms energy: -248.803509 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -52.612 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -719.592286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.592286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.592286 (E_RNA) where: Base-Base interactions energy: -477.165 where: short stacking energy: -214.535 Base-Backbone interact. energy: -1.256 local terms energy: -241.171051 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -669.604519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.604519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.604519 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -212.702 Base-Backbone interact. energy: -0.730 local terms energy: -259.028482 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -42.746 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -573.497064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497064 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -168.045 Base-Backbone interact. energy: -1.907 local terms energy: -199.983549 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -33.686 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -585.266620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266620 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -164.411 Base-Backbone interact. energy: 1.354 local terms energy: -208.731183 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -36.037 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: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -451.853069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.853069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.853069 (E_RNA) where: Base-Base interactions energy: -252.436 where: short stacking energy: -126.138 Base-Backbone interact. energy: -1.073 local terms energy: -198.343705 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -390.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793359 (E_RNA) where: Base-Base interactions energy: -199.462 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.208 local terms energy: -191.122789 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -22.457 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -318.076077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.076077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.076077 (E_RNA) where: Base-Base interactions energy: -144.695 where: short stacking energy: -92.016 Base-Backbone interact. energy: 0.920 local terms energy: -174.300702 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -14.422 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -277.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.322173 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -66.390 Base-Backbone interact. energy: -3.634 local terms energy: -163.723683 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: 6.341 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -231.684999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.684999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.684999 (E_RNA) where: Base-Base interactions energy: -81.091 where: short stacking energy: -62.410 Base-Backbone interact. energy: -1.680 local terms energy: -148.914330 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: 8.363 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -750.949803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.949803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.949803 (E_RNA) where: Base-Base interactions energy: -488.672 where: short stacking energy: -228.927 Base-Backbone interact. energy: -1.107 local terms energy: -261.170492 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -61.822 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -692.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.850645 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -206.580 Base-Backbone interact. energy: 0.351 local terms energy: -253.398953 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -705.628307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.628307 (E_RNA) where: Base-Base interactions energy: -459.072 where: short stacking energy: -205.889 Base-Backbone interact. energy: -1.639 local terms energy: -244.917067 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -50.357 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -619.784452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.784452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.784452 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.600 local terms energy: -222.374239 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -36.420 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -583.203638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203638 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -175.717 Base-Backbone interact. energy: -0.986 local terms energy: -207.514220 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -56.694 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -445.094329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.094329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.094329 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -120.124 Base-Backbone interact. energy: -2.953 local terms energy: -182.477860 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -34.495 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -393.472503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472503 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -123.552 Base-Backbone interact. energy: -1.378 local terms energy: -184.611981 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -20.190 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -305.256197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.256197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.256197 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -88.610 Base-Backbone interact. energy: -1.281 local terms energy: -157.925276 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -254.503443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.503443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.503443 (E_RNA) where: Base-Base interactions energy: -104.952 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.435 local terms energy: -149.986264 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -8.903 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -331.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.442849 (E_RNA) where: Base-Base interactions energy: -177.130 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.767 local terms energy: -153.545629 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -9.833 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -755.350074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.350074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.350074 (E_RNA) where: Base-Base interactions energy: -504.103 where: short stacking energy: -242.303 Base-Backbone interact. energy: 4.353 local terms energy: -255.600103 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -62.741 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -721.831836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.831836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.831836 (E_RNA) where: Base-Base interactions energy: -476.326 where: short stacking energy: -220.911 Base-Backbone interact. energy: -1.431 local terms energy: -244.074915 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -686.974114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.974114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.974114 (E_RNA) where: Base-Base interactions energy: -453.171 where: short stacking energy: -204.875 Base-Backbone interact. energy: -1.071 local terms energy: -232.732141 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -47.091 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -662.169539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.169539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169539 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -180.652 Base-Backbone interact. energy: -1.755 local terms energy: -225.790091 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -584.206380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206380 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -171.888 Base-Backbone interact. energy: -1.093 local terms energy: -220.441759 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -456.282245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.282245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.282245 (E_RNA) where: Base-Base interactions energy: -267.612 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.227 local terms energy: -188.443540 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -30.484 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -384.089773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.089773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.089773 (E_RNA) where: Base-Base interactions energy: -195.490 where: short stacking energy: -118.059 Base-Backbone interact. energy: -1.499 local terms energy: -187.101047 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -13.232 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -340.083266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.083266 (E_RNA) where: Base-Base interactions energy: -170.767 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.654 local terms energy: -168.662330 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -19.946 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -345.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.193935 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -111.353 Base-Backbone interact. energy: 0.401 local terms energy: -165.665022 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -18.103 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -209.891258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.891258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.891258 (E_RNA) where: Base-Base interactions energy: -82.523 where: short stacking energy: -77.837 Base-Backbone interact. energy: 3.089 local terms energy: -130.457325 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -6.241 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -761.184594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.184594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.184594 (E_RNA) where: Base-Base interactions energy: -501.549 where: short stacking energy: -238.363 Base-Backbone interact. energy: 0.221 local terms energy: -259.856633 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.503 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -732.623820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.623820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.623820 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -223.223 Base-Backbone interact. energy: -1.764 local terms energy: -265.878360 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -64.439 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -680.846735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.846735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.846735 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -208.384 Base-Backbone interact. energy: -1.786 local terms energy: -249.372777 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -644.797261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.797261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.797261 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -176.481 Base-Backbone interact. energy: 0.062 local terms energy: -242.580725 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -43.082 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -556.254747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254747 (E_RNA) where: Base-Base interactions energy: -343.155 where: short stacking energy: -171.085 Base-Backbone interact. energy: 0.539 local terms energy: -213.638815 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -42.238 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -480.177696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.177696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.177696 (E_RNA) where: Base-Base interactions energy: -295.036 where: short stacking energy: -130.969 Base-Backbone interact. energy: -0.845 local terms energy: -184.297361 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -414.599767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599767 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -136.201 Base-Backbone interact. energy: 1.032 local terms energy: -165.868006 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -373.936276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.936276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.936276 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -119.121 Base-Backbone interact. energy: -1.673 local terms energy: -174.939003 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -11.171 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -328.937620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.937620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.937620 (E_RNA) where: Base-Base interactions energy: -173.356 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.822 local terms energy: -154.759569 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -12.574 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -216.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.580811 (E_RNA) where: Base-Base interactions energy: -72.873 where: short stacking energy: -63.005 Base-Backbone interact. energy: 1.897 local terms energy: -145.605260 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -747.397552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.397552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.397552 (E_RNA) where: Base-Base interactions energy: -481.153 where: short stacking energy: -223.702 Base-Backbone interact. energy: -2.036 local terms energy: -264.209200 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -65.932 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -719.873841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.873841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.873841 (E_RNA) where: Base-Base interactions energy: -474.903 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.834 local terms energy: -244.136368 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -674.651095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.651095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651095 (E_RNA) where: Base-Base interactions energy: -449.542 where: short stacking energy: -185.513 Base-Backbone interact. energy: -0.690 local terms energy: -224.419883 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -653.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368887 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.292 local terms energy: -219.886587 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -45.784 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -568.722703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722703 (E_RNA) where: Base-Base interactions energy: -346.216 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.474 local terms energy: -222.033604 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -36.107 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -538.698105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698105 (E_RNA) where: Base-Base interactions energy: -347.098 where: short stacking energy: -156.183 Base-Backbone interact. energy: -1.749 local terms energy: -189.851205 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -30.883 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: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.828538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.828538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828538 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.500 local terms energy: -193.744216 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -23.312 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: 18 Temperature: 1.250000 Total energy: -358.953060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.953060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.953060 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -117.687 Base-Backbone interact. energy: 0.848 local terms energy: -144.877382 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -11.705 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -309.120939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.120939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.120939 (E_RNA) where: Base-Base interactions energy: -166.053 where: short stacking energy: -92.045 Base-Backbone interact. energy: -1.610 local terms energy: -141.457811 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -10.700 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -218.920139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.920139 (E_RNA) where: Base-Base interactions energy: -73.381 where: short stacking energy: -69.136 Base-Backbone interact. energy: 1.386 local terms energy: -146.924435 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: 8.605 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -766.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.693414 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -241.036 Base-Backbone interact. energy: -1.560 local terms energy: -257.125811 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -66.896 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -696.394754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.394754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394754 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -218.006 Base-Backbone interact. energy: -3.451 local terms energy: -247.271595 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -55.048 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: 19 Temperature: 1.000000 Total energy: -722.483286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.483286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.483286 (E_RNA) where: Base-Base interactions energy: -490.164 where: short stacking energy: -190.494 Base-Backbone interact. energy: -2.152 local terms energy: -230.166863 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -49.817 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -633.433692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.433692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.433692 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -194.849 Base-Backbone interact. energy: -0.753 local terms energy: -222.549222 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -580.385395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385395 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.681 local terms energy: -220.498134 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -30.719 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -470.377869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377869 (E_RNA) where: Base-Base interactions energy: -271.849 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.522 local terms energy: -198.006411 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -430.314019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314019 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -139.072 Base-Backbone interact. energy: 1.519 local terms energy: -177.744627 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -18.380 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -430.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.509511 (E_RNA) where: Base-Base interactions energy: -251.754 where: short stacking energy: -124.697 Base-Backbone interact. energy: 5.042 local terms energy: -183.796713 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -303.053029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.053029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.053029 (E_RNA) where: Base-Base interactions energy: -159.254 where: short stacking energy: -93.772 Base-Backbone interact. energy: -1.389 local terms energy: -142.409830 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: 0.934 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -229.895940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.895940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.895940 (E_RNA) where: Base-Base interactions energy: -98.231 where: short stacking energy: -61.940 Base-Backbone interact. energy: 0.211 local terms energy: -131.876374 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 3.266 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -715.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.056470 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -224.482 Base-Backbone interact. energy: -0.002 local terms energy: -262.997837 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -738.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.768387 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -224.425 Base-Backbone interact. energy: -1.663 local terms energy: -249.720122 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -66.718 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -742.621079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.621079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.621079 (E_RNA) where: Base-Base interactions energy: -507.501 where: short stacking energy: -229.181 Base-Backbone interact. energy: -2.333 local terms energy: -232.786840 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -52.477 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -649.338474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.338474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.338474 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -176.437 Base-Backbone interact. energy: 0.239 local terms energy: -242.299737 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -44.408 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -578.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242686 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -175.240 Base-Backbone interact. energy: 1.147 local terms energy: -213.670103 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -40.250 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -472.651210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651210 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -123.181 Base-Backbone interact. energy: -2.137 local terms energy: -206.421632 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -504.026628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026628 (E_RNA) where: Base-Base interactions energy: -300.113 where: short stacking energy: -137.483 Base-Backbone interact. energy: -1.112 local terms energy: -202.800848 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -23.496 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -381.355754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355754 (E_RNA) where: Base-Base interactions energy: -187.801 where: short stacking energy: -107.417 Base-Backbone interact. energy: 0.411 local terms energy: -193.965271 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -22.332 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -239.448581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.448581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448581 (E_RNA) where: Base-Base interactions energy: -96.377 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.240 local terms energy: -142.831228 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: 0.757 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -301.209261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.209261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.209261 (E_RNA) where: Base-Base interactions energy: -157.581 where: short stacking energy: -85.677 Base-Backbone interact. energy: 1.274 local terms energy: -144.901865 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -3.897 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -735.420446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.420446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.420446 (E_RNA) where: Base-Base interactions energy: -489.985 where: short stacking energy: -220.209 Base-Backbone interact. energy: 0.059 local terms energy: -245.494245 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -57.017 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -729.434634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.434634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.434634 (E_RNA) where: Base-Base interactions energy: -469.879 where: short stacking energy: -204.889 Base-Backbone interact. energy: -2.572 local terms energy: -256.983006 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -62.856 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -740.086101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.086101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.086101 (E_RNA) where: Base-Base interactions energy: -486.827 where: short stacking energy: -222.495 Base-Backbone interact. energy: -1.699 local terms energy: -251.560745 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -60.146 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -646.543174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.543174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.543174 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.167 local terms energy: -234.450519 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -48.413 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -560.197846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197846 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -155.262 Base-Backbone interact. energy: -1.730 local terms energy: -203.122784 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -554.549806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.549806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549806 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -169.940 Base-Backbone interact. energy: 0.178 local terms energy: -205.142152 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.680 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -525.102407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102407 (E_RNA) where: Base-Base interactions energy: -317.947 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.516 local terms energy: -206.640111 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -411.610778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.610778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610778 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.996 local terms energy: -185.667401 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -248.865709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.865709 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -73.343 Base-Backbone interact. energy: -1.613 local terms energy: -166.984410 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -2.352 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -297.665866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665866 (E_RNA) where: Base-Base interactions energy: -148.130 where: short stacking energy: -77.023 Base-Backbone interact. energy: 1.984 local terms energy: -151.520031 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -2.953 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -775.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.904505 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -252.922 Base-Backbone interact. energy: -0.500 local terms energy: -266.662073 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -731.148843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.148843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148843 (E_RNA) where: Base-Base interactions energy: -501.955 where: short stacking energy: -192.792 Base-Backbone interact. energy: -0.822 local terms energy: -228.372345 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -52.319 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: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -709.867226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.867226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.867226 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -212.507 Base-Backbone interact. energy: -1.095 local terms energy: -236.185499 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -658.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.754494 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -211.831 Base-Backbone interact. energy: -1.960 local terms energy: -231.394816 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -62.869 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: 22 Temperature: 1.100000 Total energy: -570.119690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119690 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -171.103 Base-Backbone interact. energy: -1.496 local terms energy: -212.811679 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -49.451 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -524.086958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086958 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -170.460 Base-Backbone interact. energy: 1.092 local terms energy: -187.448079 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -510.392361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392361 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.815 local terms energy: -185.727388 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -30.148 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -384.893084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893084 (E_RNA) where: Base-Base interactions energy: -214.688 where: short stacking energy: -110.995 Base-Backbone interact. energy: 0.003 local terms energy: -170.207480 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -20.428 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -303.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.845032 (E_RNA) where: Base-Base interactions energy: -163.034 where: short stacking energy: -87.253 Base-Backbone interact. energy: 1.485 local terms energy: -142.295636 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -8.313 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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -257.164438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.164438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.164438 (E_RNA) where: Base-Base interactions energy: -117.299 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.484 local terms energy: -139.381269 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: 2.457 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -746.997376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.997376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.997376 (E_RNA) where: Base-Base interactions energy: -500.004 where: short stacking energy: -248.100 Base-Backbone interact. energy: -1.780 local terms energy: -245.213527 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -57.776 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -736.854561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.854561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.854561 (E_RNA) where: Base-Base interactions energy: -485.024 where: short stacking energy: -223.231 Base-Backbone interact. energy: -0.559 local terms energy: -251.271739 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -64.348 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -723.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.773718 (E_RNA) where: Base-Base interactions energy: -476.141 where: short stacking energy: -205.832 Base-Backbone interact. energy: 0.886 local terms energy: -248.518045 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -28.204 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -611.786438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.786438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786438 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -196.372 Base-Backbone interact. energy: -0.956 local terms energy: -239.789679 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -54.611 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -641.961063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.961063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.961063 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -198.008 Base-Backbone interact. energy: 0.586 local terms energy: -236.669273 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -57.624 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -616.935505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.935505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.935505 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.595 local terms energy: -207.826023 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.521 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -526.553637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553637 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -156.986 Base-Backbone interact. energy: -1.232 local terms energy: -211.823769 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -32.070 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: 23 Temperature: 1.250000 Total energy: -470.558674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.558674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.558674 (E_RNA) where: Base-Base interactions energy: -277.385 where: short stacking energy: -147.086 Base-Backbone interact. energy: 2.300 local terms energy: -195.473568 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -28.433 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -309.634197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.634197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.634197 (E_RNA) where: Base-Base interactions energy: -155.014 where: short stacking energy: -96.377 Base-Backbone interact. energy: 0.258 local terms energy: -154.878433 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -281.925987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.925987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.925987 (E_RNA) where: Base-Base interactions energy: -127.499 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.346 local terms energy: -154.081047 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -6.201 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -749.402687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.402687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.402687 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -239.477 Base-Backbone interact. energy: -0.967 local terms energy: -268.880962 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -773.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.303988 (E_RNA) where: Base-Base interactions energy: -520.719 where: short stacking energy: -219.262 Base-Backbone interact. energy: -0.419 local terms energy: -252.165090 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -724.428031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.428031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.428031 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -204.984 Base-Backbone interact. energy: -1.284 local terms energy: -248.840173 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -621.499187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.499187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.499187 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -186.194 Base-Backbone interact. energy: -1.850 local terms energy: -231.614632 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -48.216 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -675.347757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.347757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.347757 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -195.058 Base-Backbone interact. energy: 0.296 local terms energy: -242.681843 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -48.554 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -589.147556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147556 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -182.665 Base-Backbone interact. energy: -0.448 local terms energy: -225.011638 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -55.776 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -521.903047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903047 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.140 local terms energy: -185.366589 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -44.153 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.237888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.237888 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.859 local terms energy: -197.531162 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -27.437 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -321.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.057301 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -83.897 Base-Backbone interact. energy: 1.999 local terms energy: -151.673942 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -4.067 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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -254.408394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.408394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.408394 (E_RNA) where: Base-Base interactions energy: -108.045 where: short stacking energy: -70.957 Base-Backbone interact. energy: -1.337 local terms energy: -145.026626 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: 2.214 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -758.632994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.632994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.632994 (E_RNA) where: Base-Base interactions energy: -490.361 where: short stacking energy: -227.238 Base-Backbone interact. energy: -2.074 local terms energy: -266.197790 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -801.343460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.343460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.343460 (E_RNA) where: Base-Base interactions energy: -534.097 where: short stacking energy: -226.785 Base-Backbone interact. energy: 1.264 local terms energy: -268.510442 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -59.845 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -734.464069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.464069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.464069 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -220.627 Base-Backbone interact. energy: -0.340 local terms energy: -246.278179 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -57.480 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -692.047889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.047889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.047889 (E_RNA) where: Base-Base interactions energy: -479.140 where: short stacking energy: -196.212 Base-Backbone interact. energy: -0.765 local terms energy: -212.142656 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -614.676966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.676966 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -197.635 Base-Backbone interact. energy: -0.174 local terms energy: -215.138692 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -49.828 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: 25 Temperature: 1.150000 Total energy: -596.047735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047735 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -187.346 Base-Backbone interact. energy: -0.370 local terms energy: -190.716427 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -518.786086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.786086 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -153.308 Base-Backbone interact. energy: -1.359 local terms energy: -198.206560 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -35.933 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -379.852032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852032 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.001 local terms energy: -166.892936 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -10.256 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -414.996379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.996379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.996379 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -116.646 Base-Backbone interact. energy: -1.324 local terms energy: -172.175603 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -18.329 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -258.909769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.909769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909769 (E_RNA) where: Base-Base interactions energy: -94.248 where: short stacking energy: -60.055 Base-Backbone interact. energy: 2.646 local terms energy: -167.307545 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: 1.804 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -798.845072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.845072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.845072 (E_RNA) where: Base-Base interactions energy: -546.317 where: short stacking energy: -242.901 Base-Backbone interact. energy: -0.919 local terms energy: -251.608785 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -66.637 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -731.388814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.388814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.388814 (E_RNA) where: Base-Base interactions energy: -488.002 where: short stacking energy: -239.834 Base-Backbone interact. energy: -1.303 local terms energy: -242.083716 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -65.190 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -714.029508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.029508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.029508 (E_RNA) where: Base-Base interactions energy: -480.060 where: short stacking energy: -207.288 Base-Backbone interact. energy: 0.137 local terms energy: -234.106582 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -53.731 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: 26 Temperature: 1.050000 Total energy: -685.273455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.273455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.273455 (E_RNA) where: Base-Base interactions energy: -465.700 where: short stacking energy: -189.682 Base-Backbone interact. energy: -0.484 local terms energy: -219.089664 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -46.627 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -627.695744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.695744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.695744 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -187.324 Base-Backbone interact. energy: -1.005 local terms energy: -206.479680 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -580.442003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442003 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -171.196 Base-Backbone interact. energy: -1.168 local terms energy: -196.716944 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -32.393 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -430.199542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.199542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.199542 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.197 local terms energy: -191.182742 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -32.698 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -365.731545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.731545 (E_RNA) where: Base-Base interactions energy: -204.926 where: short stacking energy: -115.118 Base-Backbone interact. energy: 2.925 local terms energy: -163.730412 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -361.462628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462628 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.881 local terms energy: -176.727458 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -14.051 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -220.553010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.553010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.553010 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -65.705 Base-Backbone interact. energy: 5.148 local terms energy: -153.236599 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: 8.489 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -800.834715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.834715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.834715 (E_RNA) where: Base-Base interactions energy: -534.024 where: short stacking energy: -225.696 Base-Backbone interact. energy: -1.686 local terms energy: -265.125431 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -67.013 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -730.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.307070 (E_RNA) where: Base-Base interactions energy: -484.239 where: short stacking energy: -225.100 Base-Backbone interact. energy: -2.463 local terms energy: -243.604967 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -59.152 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -736.211877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.211877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.211877 (E_RNA) where: Base-Base interactions energy: -482.172 where: short stacking energy: -197.120 Base-Backbone interact. energy: -1.021 local terms energy: -253.018780 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -54.908 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -696.662650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.662650 (E_RNA) where: Base-Base interactions energy: -476.975 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.490 local terms energy: -219.197640 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -44.573 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -644.454707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.454707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.454707 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -200.595 Base-Backbone interact. energy: 1.111 local terms energy: -220.823735 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -60.988 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -639.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.698663 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -195.670 Base-Backbone interact. energy: -0.908 local terms energy: -224.405452 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -481.777530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.777530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777530 (E_RNA) where: Base-Base interactions energy: -289.845 where: short stacking energy: -128.813 Base-Backbone interact. energy: -1.328 local terms energy: -190.604156 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -384.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.531030 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -120.823 Base-Backbone interact. energy: -1.148 local terms energy: -155.788756 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -19.949 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -313.015459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.015459 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.643 local terms energy: -138.271596 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -7.723 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -257.471517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.471517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.471517 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.943 local terms energy: -130.866703 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: 0.644 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -831.815678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.815678 (E_RNA) where: Base-Base interactions energy: -565.982 where: short stacking energy: -246.831 Base-Backbone interact. energy: -2.164 local terms energy: -263.669654 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -710.578941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.578941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.578941 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -220.705 Base-Backbone interact. energy: -0.250 local terms energy: -232.219697 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -60.841 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -750.209132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.209132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.209132 (E_RNA) where: Base-Base interactions energy: -516.245 where: short stacking energy: -230.974 Base-Backbone interact. energy: 0.608 local terms energy: -234.572464 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -56.412 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -690.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.311663 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -194.765 Base-Backbone interact. energy: -0.444 local terms energy: -230.533640 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -49.582 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: 28 Temperature: 1.100000 Total energy: -643.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.225639 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.439 local terms energy: -211.994260 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.810 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -624.088797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.088797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.088797 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -190.238 Base-Backbone interact. energy: 0.326 local terms energy: -214.453952 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -495.030721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.030721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030721 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -149.877 Base-Backbone interact. energy: 1.544 local terms energy: -199.818524 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -373.166249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.166249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166249 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.383 local terms energy: -180.951235 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -23.792 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -365.111861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.111861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111861 (E_RNA) where: Base-Base interactions energy: -179.944 where: short stacking energy: -116.669 Base-Backbone interact. energy: 4.692 local terms energy: -189.859977 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -258.116811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.116811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.116811 (E_RNA) where: Base-Base interactions energy: -128.435 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.728 local terms energy: -128.954058 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: 8.592 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -821.765488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.765488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.765488 (E_RNA) where: Base-Base interactions energy: -552.802 where: short stacking energy: -259.175 Base-Backbone interact. energy: -1.604 local terms energy: -267.358663 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -40.406 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -752.169992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.169992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.169992 (E_RNA) where: Base-Base interactions energy: -518.498 where: short stacking energy: -218.723 Base-Backbone interact. energy: -0.421 local terms energy: -233.250465 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -60.527 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -694.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.207081 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -209.010 Base-Backbone interact. energy: -1.978 local terms energy: -245.218478 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -682.882867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.882867 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -203.889 Base-Backbone interact. energy: 0.899 local terms energy: -231.168521 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -59.333 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -684.415427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.415427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.415427 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.957 local terms energy: -245.769119 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -58.432 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -608.629980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.629980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629980 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -183.593 Base-Backbone interact. energy: -1.127 local terms energy: -204.871825 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -46.993 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -512.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903935 (E_RNA) where: Base-Base interactions energy: -332.850 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.369 local terms energy: -179.684811 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -25.245 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -344.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.142415 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.530 local terms energy: -181.306998 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -10.814 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -360.658448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.658448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.658448 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -115.146 Base-Backbone interact. energy: 3.774 local terms energy: -170.849259 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -253.568440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568440 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -68.407 Base-Backbone interact. energy: 0.510 local terms energy: -153.998302 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -830.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.285500 (E_RNA) where: Base-Base interactions energy: -551.725 where: short stacking energy: -249.818 Base-Backbone interact. energy: -1.460 local terms energy: -277.100421 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -71.529 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -750.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.949256 (E_RNA) where: Base-Base interactions energy: -517.490 where: short stacking energy: -223.962 Base-Backbone interact. energy: 0.216 local terms energy: -233.675274 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -52.510 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -695.285789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.285789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.285789 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -210.917 Base-Backbone interact. energy: -1.346 local terms energy: -246.159771 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -51.092 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -662.281651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.281651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.281651 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -207.901 Base-Backbone interact. energy: -0.699 local terms energy: -242.760853 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -629.458820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.458820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.458820 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -195.796 Base-Backbone interact. energy: 0.602 local terms energy: -223.601413 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -54.527 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -605.633643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633643 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -188.651 Base-Backbone interact. energy: 0.003 local terms energy: -209.301047 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.213 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -512.614932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.614932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614932 (E_RNA) where: Base-Base interactions energy: -313.898 where: short stacking energy: -145.949 Base-Backbone interact. energy: 0.064 local terms energy: -198.781136 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -29.444 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -334.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387863 (E_RNA) where: Base-Base interactions energy: -177.409 where: short stacking energy: -97.872 Base-Backbone interact. energy: -1.122 local terms energy: -155.856548 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -9.099 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: 30 Temperature: 1.300000 Total energy: -397.197886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197886 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -127.322 Base-Backbone interact. energy: 1.537 local terms energy: -171.799792 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -28.610 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -285.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.528598 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -90.451 Base-Backbone interact. energy: 6.544 local terms energy: -147.786481 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -3.228 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: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -830.439792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.439792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.439792 (E_RNA) where: Base-Base interactions energy: -566.745 where: short stacking energy: -254.034 Base-Backbone interact. energy: -0.470 local terms energy: -263.224866 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -74.304 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -712.151763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.151763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.151763 (E_RNA) where: Base-Base interactions energy: -462.293 where: short stacking energy: -222.223 Base-Backbone interact. energy: -0.545 local terms energy: -249.313435 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -56.614 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -755.757547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.757547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.757547 (E_RNA) where: Base-Base interactions energy: -514.145 where: short stacking energy: -218.496 Base-Backbone interact. energy: 0.864 local terms energy: -242.476687 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -36.562 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -687.603808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.603808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.603808 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -192.726 Base-Backbone interact. energy: -0.423 local terms energy: -231.292399 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -56.595 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -615.159588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.159588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159588 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -179.007 Base-Backbone interact. energy: -1.646 local terms energy: -216.672906 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -583.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606829 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.746 local terms energy: -217.902222 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -40.720 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -487.422855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.422855 (E_RNA) where: Base-Base interactions energy: -296.235 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.013 local terms energy: -191.174811 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -394.499545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.499545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.499545 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -138.296 Base-Backbone interact. energy: 1.689 local terms energy: -168.452735 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -303.035010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.035010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.035010 (E_RNA) where: Base-Base interactions energy: -143.762 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.286 local terms energy: -158.987497 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -4.754 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -300.668366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.668366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.668366 (E_RNA) where: Base-Base interactions energy: -153.334 where: short stacking energy: -89.736 Base-Backbone interact. energy: -1.307 local terms energy: -146.027455 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -24.264 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -842.355346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.355346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.355346 (E_RNA) where: Base-Base interactions energy: -564.008 where: short stacking energy: -271.312 Base-Backbone interact. energy: -1.247 local terms energy: -277.100405 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -74.666 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -737.198752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.198752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.198752 (E_RNA) where: Base-Base interactions energy: -479.246 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.934 local terms energy: -257.018372 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -63.734 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -707.194322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.194322 (E_RNA) where: Base-Base interactions energy: -458.804 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.968 local terms energy: -247.422088 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -63.640 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -749.413763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.413763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.413763 (E_RNA) where: Base-Base interactions energy: -509.473 where: short stacking energy: -224.079 Base-Backbone interact. energy: -2.569 local terms energy: -237.371784 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -563.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885158 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.962 local terms energy: -208.212899 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -551.182219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.182219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182219 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.997 local terms energy: -223.597796 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -506.061928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061928 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.727 local terms energy: -199.563299 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -34.955 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -364.685451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.685451 (E_RNA) where: Base-Base interactions energy: -207.843 where: short stacking energy: -97.251 Base-Backbone interact. energy: 0.685 local terms energy: -157.527588 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -4.373 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -284.971474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.971474 (E_RNA) where: Base-Base interactions energy: -159.758 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.715 local terms energy: -124.498491 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -227.996024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.996024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996024 (E_RNA) where: Base-Base interactions energy: -96.470 where: short stacking energy: -62.492 Base-Backbone interact. energy: 1.458 local terms energy: -132.983782 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: 5.440 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -825.858583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.858583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.858583 (E_RNA) where: Base-Base interactions energy: -560.356 where: short stacking energy: -257.972 Base-Backbone interact. energy: -1.823 local terms energy: -263.679653 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -66.581 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -737.669272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.669272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.669272 (E_RNA) where: Base-Base interactions energy: -474.009 where: short stacking energy: -232.399 Base-Backbone interact. energy: -4.756 local terms energy: -258.904200 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -717.192867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.192867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.192867 (E_RNA) where: Base-Base interactions energy: -461.281 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.561 local terms energy: -255.351040 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -62.887 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -730.698042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.698042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.698042 (E_RNA) where: Base-Base interactions energy: -500.365 where: short stacking energy: -212.710 Base-Backbone interact. energy: -1.011 local terms energy: -229.321282 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -54.104 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -548.579449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579449 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.311 local terms energy: -202.167718 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -27.078 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -533.190508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.190508 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -157.545 Base-Backbone interact. energy: 1.458 local terms energy: -194.528253 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -35.305 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: 33 Temperature: 1.200000 Total energy: -493.739780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.739780 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -149.807 Base-Backbone interact. energy: -1.342 local terms energy: -197.991482 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -380.673676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673676 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.708 local terms energy: -168.392026 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -278.358261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.358261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358261 (E_RNA) where: Base-Base interactions energy: -132.024 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.914 local terms energy: -145.420713 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: 0.906 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -218.592233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592233 (E_RNA) where: Base-Base interactions energy: -82.490 where: short stacking energy: -75.882 Base-Backbone interact. energy: 3.202 local terms energy: -139.304163 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: 6.810 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -850.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.867216 (E_RNA) where: Base-Base interactions energy: -562.858 where: short stacking energy: -251.646 Base-Backbone interact. energy: -2.306 local terms energy: -285.703674 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -77.092 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -763.034514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.034514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.034514 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -248.899 Base-Backbone interact. energy: -1.343 local terms energy: -253.879659 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -75.706 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -757.458431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.458431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.458431 (E_RNA) where: Base-Base interactions energy: -529.468 where: short stacking energy: -229.900 Base-Backbone interact. energy: 2.929 local terms energy: -230.919463 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -35.515 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -673.623566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.623566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.623566 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -211.797 Base-Backbone interact. energy: -0.021 local terms energy: -230.059003 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -55.716 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -538.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327391 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -165.379 Base-Backbone interact. energy: 0.345 local terms energy: -187.446003 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -582.826025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826025 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -189.487 Base-Backbone interact. energy: 1.266 local terms energy: -206.557940 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -45.408 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.273250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273250 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.116 local terms energy: -186.839156 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -376.431042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431042 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -118.135 Base-Backbone interact. energy: -2.624 local terms energy: -169.077548 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -15.186 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -287.399110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.399110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.399110 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.740 local terms energy: -163.958332 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -233.279978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.279978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.279978 (E_RNA) where: Base-Base interactions energy: -82.678 where: short stacking energy: -65.730 Base-Backbone interact. energy: -1.854 local terms energy: -148.748865 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -0.855 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -834.783680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.783680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.783680 (E_RNA) where: Base-Base interactions energy: -554.063 where: short stacking energy: -254.972 Base-Backbone interact. energy: -2.100 local terms energy: -278.620744 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -77.039 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -811.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.066402 (E_RNA) where: Base-Base interactions energy: -561.317 where: short stacking energy: -239.901 Base-Backbone interact. energy: 0.843 local terms energy: -250.591877 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -63.351 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -738.130261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.130261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.130261 (E_RNA) where: Base-Base interactions energy: -487.050 where: short stacking energy: -220.851 Base-Backbone interact. energy: -0.003 local terms energy: -251.077593 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -683.055463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.055463 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -197.487 Base-Backbone interact. energy: -0.732 local terms energy: -256.635216 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -23.337 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -554.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.533160 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -155.850 Base-Backbone interact. energy: -1.119 local terms energy: -206.204231 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -34.763 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -631.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.383003 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -195.795 Base-Backbone interact. energy: -0.967 local terms energy: -205.460697 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -383.967675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.967675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.967675 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -92.181 Base-Backbone interact. energy: -1.405 local terms energy: -168.136478 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -11.441 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -394.709254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.709254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.709254 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -106.116 Base-Backbone interact. energy: -2.033 local terms energy: -180.440919 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -28.408 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -320.536343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.536343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.536343 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -97.928 Base-Backbone interact. energy: 1.560 local terms energy: -147.386257 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -210.488059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.488059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.488059 (E_RNA) where: Base-Base interactions energy: -76.154 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.820 local terms energy: -133.514278 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: 13.151 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -840.635727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.635727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.635727 (E_RNA) where: Base-Base interactions energy: -558.410 where: short stacking energy: -269.258 Base-Backbone interact. energy: -1.081 local terms energy: -281.144981 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -78.322 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -783.759247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.759247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.759247 (E_RNA) where: Base-Base interactions energy: -547.915 where: short stacking energy: -234.821 Base-Backbone interact. energy: 0.316 local terms energy: -236.160816 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -729.465467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.465467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.465467 (E_RNA) where: Base-Base interactions energy: -461.794 where: short stacking energy: -210.859 Base-Backbone interact. energy: -1.034 local terms energy: -266.637618 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -671.373577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.373577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.373577 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -204.055 Base-Backbone interact. energy: -2.929 local terms energy: -238.447369 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -650.983060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983060 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -193.283 Base-Backbone interact. energy: -1.232 local terms energy: -235.118503 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -52.284 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -507.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.679996 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.449 local terms energy: -201.863813 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -33.755 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -443.588057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.588057 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.406 local terms energy: -179.955683 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -330.911711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911711 (E_RNA) where: Base-Base interactions energy: -169.807 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.949 local terms energy: -160.155651 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: 4.537 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -302.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.400809 (E_RNA) where: Base-Base interactions energy: -134.937 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.773 local terms energy: -166.690663 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -16.149 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: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -214.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653423 (E_RNA) where: Base-Base interactions energy: -88.377 where: short stacking energy: -60.952 Base-Backbone interact. energy: 3.784 local terms energy: -130.060260 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -842.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.938097 (E_RNA) where: Base-Base interactions energy: -562.254 where: short stacking energy: -261.473 Base-Backbone interact. energy: -1.350 local terms energy: -279.333594 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -786.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.596693 (E_RNA) where: Base-Base interactions energy: -531.325 where: short stacking energy: -221.429 Base-Backbone interact. energy: -0.417 local terms energy: -254.854230 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -62.956 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -730.298826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.298826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.298826 (E_RNA) where: Base-Base interactions energy: -469.541 where: short stacking energy: -230.897 Base-Backbone interact. energy: 0.352 local terms energy: -261.109459 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -706.283226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.283226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.283226 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -221.607 Base-Backbone interact. energy: -1.037 local terms energy: -238.109437 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -54.970 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -651.304791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.304791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.304791 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -185.384 Base-Backbone interact. energy: -1.616 local terms energy: -213.229469 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -500.147716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.147716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.147716 (E_RNA) where: Base-Base interactions energy: -322.163 where: short stacking energy: -144.616 Base-Backbone interact. energy: 0.750 local terms energy: -178.734932 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -21.248 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -443.119993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.119993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.119993 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.878 local terms energy: -189.163085 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -24.030 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -322.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.244002 (E_RNA) where: Base-Base interactions energy: -158.769 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.213 local terms energy: -163.262310 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -270.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.300275 (E_RNA) where: Base-Base interactions energy: -103.708 where: short stacking energy: -64.663 Base-Backbone interact. energy: -2.143 local terms energy: -164.449428 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -4.522 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -226.096046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.096046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.096046 (E_RNA) where: Base-Base interactions energy: -82.430 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.987 local terms energy: -142.678882 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -827.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.826989 (E_RNA) where: Base-Base interactions energy: -552.987 where: short stacking energy: -261.715 Base-Backbone interact. energy: -1.475 local terms energy: -273.365556 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -81.536 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -785.170442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.170442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.170442 (E_RNA) where: Base-Base interactions energy: -516.289 where: short stacking energy: -226.788 Base-Backbone interact. energy: -0.812 local terms energy: -268.069985 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -758.562606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.562606 (E_RNA) where: Base-Base interactions energy: -505.448 where: short stacking energy: -223.170 Base-Backbone interact. energy: -0.992 local terms energy: -252.122887 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -28.044 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -721.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.048871 (E_RNA) where: Base-Base interactions energy: -487.568 where: short stacking energy: -234.834 Base-Backbone interact. energy: -0.113 local terms energy: -233.368248 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -66.060 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -656.925093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.925093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.925093 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -206.719 Base-Backbone interact. energy: -0.442 local terms energy: -219.608050 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.821 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -547.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331519 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.767 local terms energy: -202.442563 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -35.883 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -445.999088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999088 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.142 local terms energy: -174.683075 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -15.674 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -309.250274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.250274 (E_RNA) where: Base-Base interactions energy: -141.936 where: short stacking energy: -102.476 Base-Backbone interact. energy: -2.190 local terms energy: -165.124665 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -10.473 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -239.038991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038991 (E_RNA) where: Base-Base interactions energy: -102.649 where: short stacking energy: -71.236 Base-Backbone interact. energy: -0.959 local terms energy: -135.431461 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -5.930 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -223.987829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987829 (E_RNA) where: Base-Base interactions energy: -94.101 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.346 local terms energy: -129.541503 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: 4.984 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -826.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.495538 (E_RNA) where: Base-Base interactions energy: -553.145 where: short stacking energy: -260.493 Base-Backbone interact. energy: -1.862 local terms energy: -271.488532 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -76.856 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -793.187126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.187126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.187126 (E_RNA) where: Base-Base interactions energy: -534.205 where: short stacking energy: -234.925 Base-Backbone interact. energy: -1.139 local terms energy: -257.842379 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -64.473 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -759.425322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.425322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.425322 (E_RNA) where: Base-Base interactions energy: -508.896 where: short stacking energy: -219.195 Base-Backbone interact. energy: -1.669 local terms energy: -248.860704 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -61.611 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -725.411579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.411579 (E_RNA) where: Base-Base interactions energy: -485.552 where: short stacking energy: -226.164 Base-Backbone interact. energy: -2.151 local terms energy: -237.708332 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -56.992 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -639.856673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.856673 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -202.802 Base-Backbone interact. energy: -1.806 local terms energy: -207.950005 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.029 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -568.814166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814166 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.996 local terms energy: -233.329280 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -41.620 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -410.504653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.504653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504653 (E_RNA) where: Base-Base interactions energy: -238.204 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.916 local terms energy: -171.384904 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -13.080 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -327.353140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353140 (E_RNA) where: Base-Base interactions energy: -163.806 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.034 local terms energy: -163.512600 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.960 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -265.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.639908 (E_RNA) where: Base-Base interactions energy: -126.823 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.205 local terms energy: -138.611871 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: 3.859 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -239.003641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.003641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.003641 (E_RNA) where: Base-Base interactions energy: -100.871 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.704 local terms energy: -137.429235 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -805.266073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.266073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.266073 (E_RNA) where: Base-Base interactions energy: -542.972 where: short stacking energy: -244.242 Base-Backbone interact. energy: -1.423 local terms energy: -260.870888 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -73.981 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -826.022620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.022620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.022620 (E_RNA) where: Base-Base interactions energy: -551.866 where: short stacking energy: -256.773 Base-Backbone interact. energy: -1.762 local terms energy: -272.394234 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -753.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.666491 (E_RNA) where: Base-Base interactions energy: -498.324 where: short stacking energy: -237.679 Base-Backbone interact. energy: -0.257 local terms energy: -255.085238 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -718.937269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.937269 (E_RNA) where: Base-Base interactions energy: -484.593 where: short stacking energy: -201.995 Base-Backbone interact. energy: -0.906 local terms energy: -233.438325 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -51.773 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -619.124793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.124793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.124793 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -180.983 Base-Backbone interact. energy: 0.166 local terms energy: -227.051191 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -565.096124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096124 (E_RNA) where: Base-Base interactions energy: -335.300 where: short stacking energy: -171.877 Base-Backbone interact. energy: -1.019 local terms energy: -228.777204 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -44.544 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -396.332981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.332981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.332981 (E_RNA) where: Base-Base interactions energy: -212.713 where: short stacking energy: -124.798 Base-Backbone interact. energy: -1.413 local terms energy: -182.206922 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -312.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.366766 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -85.232 Base-Backbone interact. energy: 2.703 local terms energy: -165.097646 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -6.845 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -256.326061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.326061 (E_RNA) where: Base-Base interactions energy: -90.683 where: short stacking energy: -55.267 Base-Backbone interact. energy: -1.941 local terms energy: -163.702657 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -9.386 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -248.188116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.188116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.188116 (E_RNA) where: Base-Base interactions energy: -95.463 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.632 local terms energy: -152.093199 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -7.510 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -824.436236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.436236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.436236 (E_RNA) where: Base-Base interactions energy: -542.519 where: short stacking energy: -251.996 Base-Backbone interact. energy: -0.386 local terms energy: -281.530330 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -72.702 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -771.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.718151 (E_RNA) where: Base-Base interactions energy: -501.612 where: short stacking energy: -236.563 Base-Backbone interact. energy: -1.155 local terms energy: -268.951147 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -62.595 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: 41 Temperature: 1.000000 Total energy: -803.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.929000 (E_RNA) where: Base-Base interactions energy: -542.242 where: short stacking energy: -248.835 Base-Backbone interact. energy: -1.727 local terms energy: -259.960269 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -39.135 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -723.711008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.711008 (E_RNA) where: Base-Base interactions energy: -481.993 where: short stacking energy: -201.307 Base-Backbone interact. energy: 0.354 local terms energy: -242.071380 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -53.849 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -616.000395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.000395 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -198.240 Base-Backbone interact. energy: -1.174 local terms energy: -213.281145 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -58.200 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -550.294969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294969 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -172.759 Base-Backbone interact. energy: 0.283 local terms energy: -208.654024 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -37.577 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -404.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.029353 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -147.281 Base-Backbone interact. energy: 4.554 local terms energy: -186.373192 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -30.217 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -343.696775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.696775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696775 (E_RNA) where: Base-Base interactions energy: -171.122 where: short stacking energy: -89.161 Base-Backbone interact. energy: 3.054 local terms energy: -175.628492 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -9.870 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -235.251329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.251329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.251329 (E_RNA) where: Base-Base interactions energy: -89.402 where: short stacking energy: -81.852 Base-Backbone interact. energy: 3.069 local terms energy: -148.918437 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: 3.174 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -237.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.801413 (E_RNA) where: Base-Base interactions energy: -89.084 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.812 local terms energy: -147.905914 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -807.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.813265 (E_RNA) where: Base-Base interactions energy: -553.287 where: short stacking energy: -230.903 Base-Backbone interact. energy: -0.750 local terms energy: -253.776100 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -66.308 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -802.773442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.773442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.773442 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.078 local terms energy: -271.862448 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -66.247 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -806.029945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.029945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.029945 (E_RNA) where: Base-Base interactions energy: -531.579 where: short stacking energy: -248.718 Base-Backbone interact. energy: -0.929 local terms energy: -273.521276 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -77.817 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -710.620776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.620776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.620776 (E_RNA) where: Base-Base interactions energy: -489.413 where: short stacking energy: -198.854 Base-Backbone interact. energy: 0.245 local terms energy: -221.453236 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -47.769 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -615.864152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864152 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -198.594 Base-Backbone interact. energy: -1.908 local terms energy: -232.713214 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -544.562866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562866 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.642 local terms energy: -200.677568 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -38.081 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -396.184027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.184027 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.391 local terms energy: -172.431399 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -293.938447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.938447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938447 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -86.515 Base-Backbone interact. energy: 1.011 local terms energy: -168.423184 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -2.986 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -236.375003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.375003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.375003 (E_RNA) where: Base-Base interactions energy: -93.425 where: short stacking energy: -93.421 Base-Backbone interact. energy: 0.276 local terms energy: -143.225654 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -30.188 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -220.940465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.940465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.940465 (E_RNA) where: Base-Base interactions energy: -68.606 where: short stacking energy: -62.285 Base-Backbone interact. energy: -2.028 local terms energy: -150.306548 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: 4.495 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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -828.200309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.200309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.200309 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -253.313 Base-Backbone interact. energy: -1.205 local terms energy: -276.414723 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -70.391 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -838.429095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.429095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.429095 (E_RNA) where: Base-Base interactions energy: -555.175 where: short stacking energy: -272.356 Base-Backbone interact. energy: -0.335 local terms energy: -282.919651 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -81.392 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -771.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.400201 (E_RNA) where: Base-Base interactions energy: -527.957 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.836 local terms energy: -242.607656 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -65.787 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: 43 Temperature: 1.050000 Total energy: -704.018459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.018459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.018459 (E_RNA) where: Base-Base interactions energy: -478.778 where: short stacking energy: -219.059 Base-Backbone interact. energy: -0.316 local terms energy: -224.925217 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -51.114 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -632.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.248727 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -163.423 Base-Backbone interact. energy: -1.176 local terms energy: -237.295993 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.971443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971443 (E_RNA) where: Base-Base interactions energy: -325.136 where: short stacking energy: -174.510 Base-Backbone interact. energy: -1.286 local terms energy: -209.549542 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -392.677180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.677180 (E_RNA) where: Base-Base interactions energy: -225.873 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.042 local terms energy: -166.762217 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -316.677717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.677717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.677717 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.739 local terms energy: -173.244899 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -263.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.240254 (E_RNA) where: Base-Base interactions energy: -104.501 where: short stacking energy: -80.671 Base-Backbone interact. energy: -2.116 local terms energy: -156.623203 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: 1.864 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -204.906320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.906320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.906320 (E_RNA) where: Base-Base interactions energy: -61.265 where: short stacking energy: -53.770 Base-Backbone interact. energy: -0.223 local terms energy: -143.418599 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -0.989 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: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -824.771029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.771029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.771029 (E_RNA) where: Base-Base interactions energy: -551.159 where: short stacking energy: -254.955 Base-Backbone interact. energy: -0.415 local terms energy: -273.197425 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -74.177 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -837.695423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.695423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.695423 (E_RNA) where: Base-Base interactions energy: -544.170 where: short stacking energy: -273.810 Base-Backbone interact. energy: -2.291 local terms energy: -291.234689 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -81.587 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -796.950656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.950656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.950656 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -246.211 Base-Backbone interact. energy: 2.758 local terms energy: -261.503253 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -720.834604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.834604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.834604 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -212.392 Base-Backbone interact. energy: -0.021 local terms energy: -232.078631 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -51.826 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -629.102305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.102305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.102305 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -195.410 Base-Backbone interact. energy: -2.066 local terms energy: -210.099937 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -538.164388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164388 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -160.566 Base-Backbone interact. energy: -3.374 local terms energy: -236.108274 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -41.196 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -436.639050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.639050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.639050 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -132.270 Base-Backbone interact. energy: 0.215 local terms energy: -200.370089 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -21.135 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -313.709443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709443 (E_RNA) where: Base-Base interactions energy: -141.525 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.293 local terms energy: -171.890675 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -11.757 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -226.512423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.512423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.512423 (E_RNA) where: Base-Base interactions energy: -81.897 where: short stacking energy: -69.274 Base-Backbone interact. energy: 2.584 local terms energy: -147.199413 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: 8.068 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -209.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.099390 (E_RNA) where: Base-Base interactions energy: -75.516 where: short stacking energy: -54.550 Base-Backbone interact. energy: -1.851 local terms energy: -131.732745 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: 18.646 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -821.921093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.921093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.921093 (E_RNA) where: Base-Base interactions energy: -549.937 where: short stacking energy: -250.428 Base-Backbone interact. energy: 0.030 local terms energy: -272.013531 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -76.397 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: 45 Temperature: 0.950000 Total energy: -816.363408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.363408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.363408 (E_RNA) where: Base-Base interactions energy: -549.241 where: short stacking energy: -266.776 Base-Backbone interact. energy: -0.799 local terms energy: -266.323737 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -777.466469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.466469 (E_RNA) where: Base-Base interactions energy: -509.492 where: short stacking energy: -240.019 Base-Backbone interact. energy: -0.871 local terms energy: -267.104119 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -69.892 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -711.008304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.008304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.008304 (E_RNA) where: Base-Base interactions energy: -476.268 where: short stacking energy: -197.291 Base-Backbone interact. energy: -0.606 local terms energy: -234.133743 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -56.553 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -630.554680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.554680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.554680 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -187.780 Base-Backbone interact. energy: -1.515 local terms energy: -209.075021 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -38.451 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -514.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567296 (E_RNA) where: Base-Base interactions energy: -305.334 where: short stacking energy: -147.895 Base-Backbone interact. energy: 0.197 local terms energy: -209.430468 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -36.537 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -404.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.594234 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -139.472 Base-Backbone interact. energy: 1.329 local terms energy: -171.942727 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -20.631 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -258.302650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.302650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.302650 (E_RNA) where: Base-Base interactions energy: -90.395 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.576 local terms energy: -167.331996 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -1.002 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -234.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.181321 (E_RNA) where: Base-Base interactions energy: -91.063 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.678 local terms energy: -142.440108 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -4.717 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -242.081393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.081393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081393 (E_RNA) where: Base-Base interactions energy: -108.019 where: short stacking energy: -83.149 Base-Backbone interact. energy: -0.590 local terms energy: -133.472863 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: 3.490 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -809.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.559853 (E_RNA) where: Base-Base interactions energy: -535.480 where: short stacking energy: -261.271 Base-Backbone interact. energy: -1.317 local terms energy: -272.762740 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -40.527 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -820.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.621868 (E_RNA) where: Base-Base interactions energy: -553.128 where: short stacking energy: -263.405 Base-Backbone interact. energy: -3.819 local terms energy: -263.675335 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -75.107 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -758.722927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.722927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.722927 (E_RNA) where: Base-Base interactions energy: -503.111 where: short stacking energy: -228.169 Base-Backbone interact. energy: -2.058 local terms energy: -253.553553 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -61.218 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -697.792788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.792788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.792788 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -194.826 Base-Backbone interact. energy: -1.625 local terms energy: -227.991240 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -49.746 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -607.433875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433875 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -175.046 Base-Backbone interact. energy: -1.592 local terms energy: -217.375613 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -40.508 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -532.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471831 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -170.751 Base-Backbone interact. energy: 0.431 local terms energy: -205.066051 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -420.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.172659 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -125.401 Base-Backbone interact. energy: -1.140 local terms energy: -163.009298 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -23.172 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -296.718528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718528 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -105.552 Base-Backbone interact. energy: 1.704 local terms energy: -156.527966 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -22.833 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -235.251916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.251916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.251916 (E_RNA) where: Base-Base interactions energy: -80.903 where: short stacking energy: -74.491 Base-Backbone interact. energy: -1.191 local terms energy: -153.157158 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: 2.784 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -244.866862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.866862 (E_RNA) where: Base-Base interactions energy: -96.847 where: short stacking energy: -80.021 Base-Backbone interact. energy: -2.080 local terms energy: -145.940081 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: 1.775 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -822.030386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.030386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.030386 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -259.151 Base-Backbone interact. energy: -0.990 local terms energy: -268.507877 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -85.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -798.726967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.726967 (E_RNA) where: Base-Base interactions energy: -541.695 where: short stacking energy: -236.204 Base-Backbone interact. energy: -1.254 local terms energy: -255.777275 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -62.890 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -776.686817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.686817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.686817 (E_RNA) where: Base-Base interactions energy: -518.266 where: short stacking energy: -244.732 Base-Backbone interact. energy: -0.758 local terms energy: -257.662793 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -620.462368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.462368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.462368 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -184.500 Base-Backbone interact. energy: -2.980 local terms energy: -233.522014 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -46.870 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -690.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.155259 (E_RNA) where: Base-Base interactions energy: -475.139 where: short stacking energy: -214.561 Base-Backbone interact. energy: -0.605 local terms energy: -214.410958 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -530.801694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801694 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.441 local terms energy: -217.102851 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -396.576419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.576419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.576419 (E_RNA) where: Base-Base interactions energy: -207.874 where: short stacking energy: -118.374 Base-Backbone interact. energy: -1.667 local terms energy: -187.035287 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -19.096 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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -319.052549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.052549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.052549 (E_RNA) where: Base-Base interactions energy: -132.713 where: short stacking energy: -92.354 Base-Backbone interact. energy: -1.339 local terms energy: -185.000780 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -251.149558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.149558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.149558 (E_RNA) where: Base-Base interactions energy: -96.558 where: short stacking energy: -71.108 Base-Backbone interact. energy: -1.429 local terms energy: -153.162939 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -2.184 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -211.345620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.345620 (E_RNA) where: Base-Base interactions energy: -80.034 where: short stacking energy: -55.358 Base-Backbone interact. energy: 0.299 local terms energy: -131.610395 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: 6.776 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -808.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.621138 (E_RNA) where: Base-Base interactions energy: -549.974 where: short stacking energy: -238.532 Base-Backbone interact. energy: -0.524 local terms energy: -258.122805 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -821.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.327047 (E_RNA) where: Base-Base interactions energy: -556.338 where: short stacking energy: -229.754 Base-Backbone interact. energy: -1.237 local terms energy: -263.751500 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -68.357 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -786.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.055859 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -240.273 Base-Backbone interact. energy: -1.025 local terms energy: -259.858131 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -683.321865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.321865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.321865 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -200.004 Base-Backbone interact. energy: 0.454 local terms energy: -231.169118 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -53.585 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -690.386162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.386162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.386162 (E_RNA) where: Base-Base interactions energy: -463.673 where: short stacking energy: -186.778 Base-Backbone interact. energy: 0.632 local terms energy: -227.345137 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -41.268 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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -549.898573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898573 (E_RNA) where: Base-Base interactions energy: -328.869 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.248 local terms energy: -220.781562 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -50.604 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -391.932106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.932106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.932106 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.724 local terms energy: -191.980433 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -298.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.748626 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.132 local terms energy: -142.356825 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -8.682 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -259.193587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.193587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.193587 (E_RNA) where: Base-Base interactions energy: -115.246 where: short stacking energy: -75.519 Base-Backbone interact. energy: 1.646 local terms energy: -145.593615 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -0.304 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -207.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337902 (E_RNA) where: Base-Base interactions energy: -69.305 where: short stacking energy: -63.573 Base-Backbone interact. energy: -1.982 local terms energy: -136.050058 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: 13.336 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: 49 Temperature: 0.900000 Total energy: -832.550250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.550250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.550250 (E_RNA) where: Base-Base interactions energy: -549.627 where: short stacking energy: -256.275 Base-Backbone interact. energy: -0.193 local terms energy: -282.730997 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -799.097102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.097102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.097102 (E_RNA) where: Base-Base interactions energy: -540.445 where: short stacking energy: -231.706 Base-Backbone interact. energy: -0.971 local terms energy: -257.681502 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -839.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.606531 (E_RNA) where: Base-Base interactions energy: -580.587 where: short stacking energy: -235.913 Base-Backbone interact. energy: -1.234 local terms energy: -257.785862 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -62.456 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -735.041513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.041513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.041513 (E_RNA) where: Base-Base interactions energy: -492.265 where: short stacking energy: -212.644 Base-Backbone interact. energy: 0.409 local terms energy: -243.184947 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -681.210342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.210342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.210342 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -197.470 Base-Backbone interact. energy: -1.156 local terms energy: -237.340151 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -55.756 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -524.311373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.311373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.311373 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -156.826 Base-Backbone interact. energy: 0.901 local terms energy: -211.131581 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -39.662 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -397.023686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023686 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.892 local terms energy: -171.289320 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -11.452 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -278.283381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283381 (E_RNA) where: Base-Base interactions energy: -133.455 where: short stacking energy: -94.795 Base-Backbone interact. energy: 5.639 local terms energy: -150.467866 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -3.942 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -297.430089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.430089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.430089 (E_RNA) where: Base-Base interactions energy: -132.380 where: short stacking energy: -74.862 Base-Backbone interact. energy: -1.565 local terms energy: -163.485652 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -6.365 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -274.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.466882 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -68.377 Base-Backbone interact. energy: 1.995 local terms energy: -136.229630 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -27.507 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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -825.559912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.559912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.559912 (E_RNA) where: Base-Base interactions energy: -556.975 where: short stacking energy: -251.342 Base-Backbone interact. energy: -2.297 local terms energy: -266.288063 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -79.083 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: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -800.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.172739 (E_RNA) where: Base-Base interactions energy: -534.693 where: short stacking energy: -242.844 Base-Backbone interact. energy: -1.086 local terms energy: -264.394714 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -837.139080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.139080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.139080 (E_RNA) where: Base-Base interactions energy: -597.419 where: short stacking energy: -228.181 Base-Backbone interact. energy: 0.350 local terms energy: -240.070169 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -66.400 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -711.660100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.660100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.660100 (E_RNA) where: Base-Base interactions energy: -472.899 where: short stacking energy: -202.573 Base-Backbone interact. energy: -1.260 local terms energy: -237.500295 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -692.904872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.904872 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -203.069 Base-Backbone interact. energy: -1.642 local terms energy: -252.524947 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -531.281160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281160 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -161.418 Base-Backbone interact. energy: 0.426 local terms energy: -195.208570 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -34.013 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -417.936687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.936687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936687 (E_RNA) where: Base-Base interactions energy: -220.780 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.728 local terms energy: -196.428774 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -18.535 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -310.090616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.090616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.090616 (E_RNA) where: Base-Base interactions energy: -137.838 where: short stacking energy: -79.883 Base-Backbone interact. energy: 0.844 local terms energy: -173.096542 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -8.153 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -285.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.726194 (E_RNA) where: Base-Base interactions energy: -135.285 where: short stacking energy: -86.200 Base-Backbone interact. energy: 2.924 local terms energy: -153.365743 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: 2.204 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -234.366384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.366384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.366384 (E_RNA) where: Base-Base interactions energy: -82.059 where: short stacking energy: -58.407 Base-Backbone interact. energy: -2.115 local terms energy: -150.192378 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: 4.764 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -848.751107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.751107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.751107 (E_RNA) where: Base-Base interactions energy: -563.028 where: short stacking energy: -259.987 Base-Backbone interact. energy: -0.638 local terms energy: -285.084779 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -841.739396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.739396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.739396 (E_RNA) where: Base-Base interactions energy: -573.907 where: short stacking energy: -263.033 Base-Backbone interact. energy: 0.212 local terms energy: -268.044565 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -76.145 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -803.096917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.096917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.096917 (E_RNA) where: Base-Base interactions energy: -536.754 where: short stacking energy: -230.534 Base-Backbone interact. energy: -2.845 local terms energy: -263.497842 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -705.717342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.717342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.717342 (E_RNA) where: Base-Base interactions energy: -471.444 where: short stacking energy: -196.808 Base-Backbone interact. energy: 0.213 local terms energy: -234.486792 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -47.632 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -661.145190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.145190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.145190 (E_RNA) where: Base-Base interactions energy: -450.477 where: short stacking energy: -202.549 Base-Backbone interact. energy: -0.549 local terms energy: -210.119283 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -510.352812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.352812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352812 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -145.493 Base-Backbone interact. energy: 1.426 local terms energy: -213.266496 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -35.389 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -411.717117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.717117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.717117 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -122.537 Base-Backbone interact. energy: -1.233 local terms energy: -176.472900 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -337.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.089522 (E_RNA) where: Base-Base interactions energy: -171.156 where: short stacking energy: -103.198 Base-Backbone interact. energy: 1.769 local terms energy: -167.702974 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -15.807 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -231.158782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.158782 (E_RNA) where: Base-Base interactions energy: -76.018 where: short stacking energy: -71.298 Base-Backbone interact. energy: -1.410 local terms energy: -153.730544 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: 3.321 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -223.081052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081052 (E_RNA) where: Base-Base interactions energy: -91.828 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.000 local terms energy: -131.253218 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: 7.359 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -829.558913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.558913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.558913 (E_RNA) where: Base-Base interactions energy: -560.399 where: short stacking energy: -250.997 Base-Backbone interact. energy: -0.077 local terms energy: -269.082481 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -39.046 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -828.467047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.467047 (E_RNA) where: Base-Base interactions energy: -563.012 where: short stacking energy: -273.582 Base-Backbone interact. energy: -1.556 local terms energy: -263.899533 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -35.704 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -781.298484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.298484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.298484 (E_RNA) where: Base-Base interactions energy: -523.022 where: short stacking energy: -241.467 Base-Backbone interact. energy: 0.250 local terms energy: -258.527089 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -58.519 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -720.289726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.289726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.289726 (E_RNA) where: Base-Base interactions energy: -475.232 where: short stacking energy: -214.857 Base-Backbone interact. energy: -2.028 local terms energy: -243.030115 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -63.180 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -698.138908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.138908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.138908 (E_RNA) where: Base-Base interactions energy: -469.443 where: short stacking energy: -197.688 Base-Backbone interact. energy: -0.608 local terms energy: -228.088245 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -47.069 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -525.484595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484595 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.924 local terms energy: -213.446577 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -53.521 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -390.246658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.246658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.246658 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -130.221 Base-Backbone interact. energy: 0.920 local terms energy: -182.724597 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -16.495 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -395.989416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.989416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.989416 (E_RNA) where: Base-Base interactions energy: -210.788 where: short stacking energy: -108.892 Base-Backbone interact. energy: 3.372 local terms energy: -188.572656 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -7.999 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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -243.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.630977 (E_RNA) where: Base-Base interactions energy: -76.170 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.671 local terms energy: -166.790425 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -0.161 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -228.922434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.922434 (E_RNA) where: Base-Base interactions energy: -79.750 where: short stacking energy: -63.337 Base-Backbone interact. energy: -1.621 local terms energy: -147.550978 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: 6.158 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -871.400300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.400300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.400300 (E_RNA) where: Base-Base interactions energy: -599.006 where: short stacking energy: -262.300 Base-Backbone interact. energy: -1.615 local terms energy: -270.779328 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -73.289 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -826.230001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.230001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.230001 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -248.600 Base-Backbone interact. energy: -1.910 local terms energy: -276.724375 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -807.713258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.713258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.713258 (E_RNA) where: Base-Base interactions energy: -551.619 where: short stacking energy: -256.923 Base-Backbone interact. energy: -1.676 local terms energy: -254.418770 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -36.883 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -746.002122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.002122 (E_RNA) where: Base-Base interactions energy: -497.257 where: short stacking energy: -215.165 Base-Backbone interact. energy: -1.124 local terms energy: -247.620788 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -704.468580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.468580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.468580 (E_RNA) where: Base-Base interactions energy: -467.040 where: short stacking energy: -219.208 Base-Backbone interact. energy: -1.858 local terms energy: -235.570658 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -37.288 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -509.727863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.727863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727863 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.922 local terms energy: -232.741535 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -355.636117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.636117 (E_RNA) where: Base-Base interactions energy: -181.329 where: short stacking energy: -100.913 Base-Backbone interact. energy: -2.863 local terms energy: -171.444396 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -269.613402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.613402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.613402 (E_RNA) where: Base-Base interactions energy: -114.872 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.996 local terms energy: -155.736951 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: 1.488 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -390.125099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.125099 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -116.234 Base-Backbone interact. energy: -1.667 local terms energy: -174.826277 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -12.533 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -237.172459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.172459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.172459 (E_RNA) where: Base-Base interactions energy: -92.878 where: short stacking energy: -82.746 Base-Backbone interact. energy: -2.288 local terms energy: -142.006765 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -6.851 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -863.228904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.228904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.228904 (E_RNA) where: Base-Base interactions energy: -595.728 where: short stacking energy: -248.272 Base-Backbone interact. energy: -1.314 local terms energy: -266.187629 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -829.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.001502 (E_RNA) where: Base-Base interactions energy: -574.532 where: short stacking energy: -257.356 Base-Backbone interact. energy: -0.723 local terms energy: -253.745872 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -74.647 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -799.193059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.193059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.193059 (E_RNA) where: Base-Base interactions energy: -553.764 where: short stacking energy: -240.908 Base-Backbone interact. energy: -2.776 local terms energy: -242.652987 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -65.170 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -736.235081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.235081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.235081 (E_RNA) where: Base-Base interactions energy: -502.124 where: short stacking energy: -232.426 Base-Backbone interact. energy: 3.579 local terms energy: -237.689860 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -649.120918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.120918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.120918 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -194.423 Base-Backbone interact. energy: -1.076 local terms energy: -212.313005 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -50.674 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.658318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658318 (E_RNA) where: Base-Base interactions energy: -317.098 where: short stacking energy: -167.336 Base-Backbone interact. energy: 5.182 local terms energy: -204.742183 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -43.252 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -433.083223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.083223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.083223 (E_RNA) where: Base-Base interactions energy: -253.094 where: short stacking energy: -106.821 Base-Backbone interact. energy: 0.287 local terms energy: -180.275679 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -15.390 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -252.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912539 (E_RNA) where: Base-Base interactions energy: -104.107 where: short stacking energy: -84.438 Base-Backbone interact. energy: 0.765 local terms energy: -149.570262 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: 6.384 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -361.771634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771634 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -102.073 Base-Backbone interact. energy: 2.870 local terms energy: -170.945308 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -15.072 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -228.831179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.831179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.831179 (E_RNA) where: Base-Base interactions energy: -90.456 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.946 local terms energy: -137.429570 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: 7.394 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -867.525181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.525181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.525181 (E_RNA) where: Base-Base interactions energy: -598.820 where: short stacking energy: -232.812 Base-Backbone interact. energy: -1.469 local terms energy: -267.236581 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -828.494979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.494979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.494979 (E_RNA) where: Base-Base interactions energy: -564.015 where: short stacking energy: -249.845 Base-Backbone interact. energy: -1.144 local terms energy: -263.336150 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -66.913 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -790.119086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.119086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.119086 (E_RNA) where: Base-Base interactions energy: -528.164 where: short stacking energy: -249.647 Base-Backbone interact. energy: -0.636 local terms energy: -261.318725 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -72.408 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -740.753855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.753855 (E_RNA) where: Base-Base interactions energy: -509.461 where: short stacking energy: -225.324 Base-Backbone interact. energy: -1.852 local terms energy: -229.440058 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -681.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.507363 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -216.829 Base-Backbone interact. energy: -0.211 local terms energy: -230.118069 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -54.928 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -581.840738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840738 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -176.364 Base-Backbone interact. energy: 0.016 local terms energy: -207.919129 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -36.754 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -400.210574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.210574 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -125.666 Base-Backbone interact. energy: 5.702 local terms energy: -175.232335 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -19.112 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -396.773447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773447 (E_RNA) where: Base-Base interactions energy: -227.692 where: short stacking energy: -131.112 Base-Backbone interact. energy: 3.118 local terms energy: -172.198987 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -16.558 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -223.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939599 (E_RNA) where: Base-Base interactions energy: -86.891 where: short stacking energy: -75.578 Base-Backbone interact. energy: -2.926 local terms energy: -134.122995 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: 3.233 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -218.221161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.221161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221161 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -45.169 Base-Backbone interact. energy: 0.918 local terms energy: -162.261104 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -868.770968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.770968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.770968 (E_RNA) where: Base-Base interactions energy: -600.143 where: short stacking energy: -257.831 Base-Backbone interact. energy: -0.612 local terms energy: -268.015717 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -73.550 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -845.773668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.773668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.773668 (E_RNA) where: Base-Base interactions energy: -572.852 where: short stacking energy: -249.073 Base-Backbone interact. energy: -0.359 local terms energy: -272.563615 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -67.142 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -811.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.713798 (E_RNA) where: Base-Base interactions energy: -551.466 where: short stacking energy: -220.897 Base-Backbone interact. energy: -0.785 local terms energy: -259.462753 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -64.530 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -718.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.025259 (E_RNA) where: Base-Base interactions energy: -482.787 where: short stacking energy: -209.372 Base-Backbone interact. energy: 0.833 local terms energy: -236.071384 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -48.647 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: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -692.617634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.617634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.617634 (E_RNA) where: Base-Base interactions energy: -461.546 where: short stacking energy: -206.469 Base-Backbone interact. energy: -1.237 local terms energy: -229.834082 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -605.735153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735153 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.626 local terms energy: -208.608314 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -49.992 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -388.271715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271715 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -109.343 Base-Backbone interact. energy: -2.053 local terms energy: -177.705068 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -395.318362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.318362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.318362 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -101.037 Base-Backbone interact. energy: 2.016 local terms energy: -198.938733 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -15.518 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -225.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771588 (E_RNA) where: Base-Base interactions energy: -83.100 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.942 local terms energy: -141.729575 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: 4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -213.571253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571253 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -57.798 Base-Backbone interact. energy: 0.173 local terms energy: -121.357245 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: 11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -862.392910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.392910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.392910 (E_RNA) where: Base-Base interactions energy: -596.615 where: short stacking energy: -244.426 Base-Backbone interact. energy: -1.840 local terms energy: -263.938361 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -67.792 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -842.916979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.916979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.916979 (E_RNA) where: Base-Base interactions energy: -572.141 where: short stacking energy: -240.344 Base-Backbone interact. energy: -1.219 local terms energy: -269.557388 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -72.252 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -793.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.374631 (E_RNA) where: Base-Base interactions energy: -556.218 where: short stacking energy: -221.329 Base-Backbone interact. energy: -2.788 local terms energy: -234.368407 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -717.309706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.309706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.309706 (E_RNA) where: Base-Base interactions energy: -486.112 where: short stacking energy: -195.660 Base-Backbone interact. energy: -0.853 local terms energy: -230.345017 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -46.261 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: 57 Temperature: 1.100000 Total energy: -672.412188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.412188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.412188 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -201.629 Base-Backbone interact. energy: -0.670 local terms energy: -235.766685 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -48.800 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -635.030040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.030040 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -198.410 Base-Backbone interact. energy: -1.902 local terms energy: -218.058502 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -46.206 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: 57 Temperature: 1.200000 Total energy: -405.502764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.502764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502764 (E_RNA) where: Base-Base interactions energy: -199.030 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.402 local terms energy: -206.070541 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -429.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691332 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -135.749 Base-Backbone interact. energy: 2.217 local terms energy: -160.408622 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -18.466 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -249.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.524994 (E_RNA) where: Base-Base interactions energy: -108.156 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.967 local terms energy: -140.401495 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -219.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.251496 (E_RNA) where: Base-Base interactions energy: -85.723 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.841 local terms energy: -132.687884 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: 2.467 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -843.012986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.012986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.012986 (E_RNA) where: Base-Base interactions energy: -574.652 where: short stacking energy: -254.359 Base-Backbone interact. energy: 1.581 local terms energy: -269.942337 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -69.472 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -836.683442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.683442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.683442 (E_RNA) where: Base-Base interactions energy: -564.395 where: short stacking energy: -237.075 Base-Backbone interact. energy: -0.981 local terms energy: -271.306924 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -65.845 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: 58 Temperature: 1.000000 Total energy: -779.457279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.457279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.457279 (E_RNA) where: Base-Base interactions energy: -529.267 where: short stacking energy: -234.940 Base-Backbone interact. energy: -1.299 local terms energy: -248.890792 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -65.631 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -738.969444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.969444 (E_RNA) where: Base-Base interactions energy: -515.458 where: short stacking energy: -222.043 Base-Backbone interact. energy: 0.529 local terms energy: -224.040660 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -57.781 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -705.644212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.644212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.644212 (E_RNA) where: Base-Base interactions energy: -477.546 where: short stacking energy: -209.717 Base-Backbone interact. energy: 2.875 local terms energy: -230.973152 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -57.000 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -606.351205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351205 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.919 local terms energy: -198.967018 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -45.342 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: 58 Temperature: 1.200000 Total energy: -464.063004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063004 (E_RNA) where: Base-Base interactions energy: -273.492 where: short stacking energy: -148.393 Base-Backbone interact. energy: -1.757 local terms energy: -188.814081 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -375.744786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.744786 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.203 local terms energy: -176.951132 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -7.067 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -235.851112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851112 (E_RNA) where: Base-Base interactions energy: -90.465 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.610 local terms energy: -144.775726 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: 9.773 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -239.362274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.362274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.362274 (E_RNA) where: Base-Base interactions energy: -88.485 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.722 local terms energy: -150.156053 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -0.911 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -855.984011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.984011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.984011 (E_RNA) where: Base-Base interactions energy: -561.256 where: short stacking energy: -259.056 Base-Backbone interact. energy: -1.277 local terms energy: -293.451906 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -75.968 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -834.649787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.649787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.649787 (E_RNA) where: Base-Base interactions energy: -569.358 where: short stacking energy: -216.738 Base-Backbone interact. energy: -1.458 local terms energy: -263.833611 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -34.936 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -819.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.386491 (E_RNA) where: Base-Base interactions energy: -559.937 where: short stacking energy: -246.737 Base-Backbone interact. energy: -2.961 local terms energy: -256.488081 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -70.170 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -730.277315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.277315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.277315 (E_RNA) where: Base-Base interactions energy: -480.851 where: short stacking energy: -228.476 Base-Backbone interact. energy: -1.004 local terms energy: -248.422267 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -65.326 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -719.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.943926 (E_RNA) where: Base-Base interactions energy: -490.334 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.807 local terms energy: -228.802504 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -49.859 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: 59 Temperature: 1.150000 Total energy: -629.400271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.400271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.400271 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -175.641 Base-Backbone interact. energy: 0.383 local terms energy: -221.185811 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -39.859 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -431.952723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.952723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.952723 (E_RNA) where: Base-Base interactions energy: -246.317 where: short stacking energy: -123.988 Base-Backbone interact. energy: 1.417 local terms energy: -187.052636 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -26.737 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -357.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.325989 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -109.381 Base-Backbone interact. energy: 0.803 local terms energy: -157.476658 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -5.328 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -261.792756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.792756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.792756 (E_RNA) where: Base-Base interactions energy: -110.374 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.114 local terms energy: -151.304670 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -3.221 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -223.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724808 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -67.573 Base-Backbone interact. energy: -1.555 local terms energy: -135.071489 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 1.808 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -863.197878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.197878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.197878 (E_RNA) where: Base-Base interactions energy: -596.193 where: short stacking energy: -241.071 Base-Backbone interact. energy: 1.050 local terms energy: -268.054545 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -62.986 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -832.498281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.498281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.498281 (E_RNA) where: Base-Base interactions energy: -558.228 where: short stacking energy: -266.023 Base-Backbone interact. energy: -2.717 local terms energy: -271.553506 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -77.219 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -827.036411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.036411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.036411 (E_RNA) where: Base-Base interactions energy: -555.906 where: short stacking energy: -237.712 Base-Backbone interact. energy: -1.175 local terms energy: -269.954852 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -38.867 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -749.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.542455 (E_RNA) where: Base-Base interactions energy: -500.343 where: short stacking energy: -211.584 Base-Backbone interact. energy: -1.485 local terms energy: -247.714086 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -67.131 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -703.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.392187 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -204.945 Base-Backbone interact. energy: -0.202 local terms energy: -230.729161 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -611.548225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548225 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.476 local terms energy: -207.757868 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -42.879 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -426.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.345274 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.856 local terms energy: -188.104096 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -25.032 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -381.644003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.644003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.644003 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -123.894 Base-Backbone interact. energy: 1.585 local terms energy: -176.969275 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -27.020 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -235.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135737 (E_RNA) where: Base-Base interactions energy: -82.946 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.915 local terms energy: -151.274874 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -6.652 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -224.941241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.941241 (E_RNA) where: Base-Base interactions energy: -73.531 where: short stacking energy: -63.850 Base-Backbone interact. energy: -1.043 local terms energy: -150.367509 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: 0.138 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -848.298529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.298529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.298529 (E_RNA) where: Base-Base interactions energy: -589.545 where: short stacking energy: -239.547 Base-Backbone interact. energy: -2.267 local terms energy: -256.486690 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -68.977 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -824.747183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.747183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.747183 (E_RNA) where: Base-Base interactions energy: -546.992 where: short stacking energy: -266.339 Base-Backbone interact. energy: -0.408 local terms energy: -277.346453 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -74.505 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -837.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.033369 (E_RNA) where: Base-Base interactions energy: -572.443 where: short stacking energy: -242.210 Base-Backbone interact. energy: -1.658 local terms energy: -262.932562 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -77.651 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -738.252653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.252653 (E_RNA) where: Base-Base interactions energy: -497.913 where: short stacking energy: -203.712 Base-Backbone interact. energy: -1.818 local terms energy: -238.521149 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -60.015 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -730.276793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.276793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.276793 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -243.369 Base-Backbone interact. energy: -0.759 local terms energy: -238.219570 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -615.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.270663 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -174.047 Base-Backbone interact. energy: -1.185 local terms energy: -199.036154 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -36.063 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: 61 Temperature: 1.200000 Total energy: -436.643253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643253 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -128.808 Base-Backbone interact. energy: -1.161 local terms energy: -194.731569 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -25.054 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -380.751785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751785 (E_RNA) where: Base-Base interactions energy: -193.936 where: short stacking energy: -102.586 Base-Backbone interact. energy: 0.783 local terms energy: -187.599384 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -14.368 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -231.742957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.742957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.742957 (E_RNA) where: Base-Base interactions energy: -98.621 where: short stacking energy: -76.369 Base-Backbone interact. energy: -0.644 local terms energy: -132.477903 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: 2.294 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -232.237486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.237486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.237486 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -65.835 Base-Backbone interact. energy: 0.714 local terms energy: -154.736883 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: 2.828 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: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -842.380891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.380891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.380891 (E_RNA) where: Base-Base interactions energy: -572.469 where: short stacking energy: -253.343 Base-Backbone interact. energy: -1.623 local terms energy: -268.289409 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -75.061 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -837.537431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.537431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.537431 (E_RNA) where: Base-Base interactions energy: -574.633 where: short stacking energy: -232.566 Base-Backbone interact. energy: -0.605 local terms energy: -262.299317 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -61.724 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -773.585331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.585331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.585331 (E_RNA) where: Base-Base interactions energy: -512.393 where: short stacking energy: -223.084 Base-Backbone interact. energy: -1.366 local terms energy: -259.826636 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -57.296 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -775.922162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.922162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.922162 (E_RNA) where: Base-Base interactions energy: -516.529 where: short stacking energy: -235.154 Base-Backbone interact. energy: -3.642 local terms energy: -255.751393 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -59.122 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -727.178287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178287 (E_RNA) where: Base-Base interactions energy: -499.993 where: short stacking energy: -231.739 Base-Backbone interact. energy: -0.855 local terms energy: -226.330380 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -574.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378910 (E_RNA) where: Base-Base interactions energy: -352.375 where: short stacking energy: -148.874 Base-Backbone interact. energy: 0.821 local terms energy: -222.824208 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -34.692 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -500.720054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.720054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720054 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -147.175 Base-Backbone interact. energy: -1.438 local terms energy: -197.387939 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -32.161 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -431.577552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.577552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.577552 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -135.945 Base-Backbone interact. energy: -1.269 local terms energy: -175.852821 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -26.416 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -251.093868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.093868 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -72.573 Base-Backbone interact. energy: 0.649 local terms energy: -170.097386 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -4.325 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -218.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433984 (E_RNA) where: Base-Base interactions energy: -78.118 where: short stacking energy: -70.855 Base-Backbone interact. energy: 1.706 local terms energy: -142.022032 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: 6.915 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -838.293496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.293496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.293496 (E_RNA) where: Base-Base interactions energy: -569.510 where: short stacking energy: -261.234 Base-Backbone interact. energy: -0.105 local terms energy: -268.677826 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -863.251343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.251343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.251343 (E_RNA) where: Base-Base interactions energy: -608.719 where: short stacking energy: -241.886 Base-Backbone interact. energy: -0.542 local terms energy: -253.989881 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -64.634 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -745.758206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.758206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.758206 (E_RNA) where: Base-Base interactions energy: -488.722 where: short stacking energy: -213.562 Base-Backbone interact. energy: -2.626 local terms energy: -254.410060 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -62.798 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -786.618749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.618749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.618749 (E_RNA) where: Base-Base interactions energy: -529.356 where: short stacking energy: -241.640 Base-Backbone interact. energy: -1.460 local terms energy: -255.802733 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -69.019 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -700.292205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.292205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.292205 (E_RNA) where: Base-Base interactions energy: -471.273 where: short stacking energy: -221.118 Base-Backbone interact. energy: 2.021 local terms energy: -231.039788 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -59.902 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -579.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478652 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -189.822 Base-Backbone interact. energy: -0.614 local terms energy: -201.843557 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -507.467361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.467361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467361 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -162.406 Base-Backbone interact. energy: 0.970 local terms energy: -185.362094 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -36.758 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -422.053684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.053684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053684 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.299 local terms energy: -186.277625 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -264.716440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.716440 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.892 local terms energy: -162.676206 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -6.443 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -224.922454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.922454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922454 (E_RNA) where: Base-Base interactions energy: -81.783 where: short stacking energy: -77.966 Base-Backbone interact. energy: -1.023 local terms energy: -142.115957 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 5.437 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -879.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.009108 (E_RNA) where: Base-Base interactions energy: -599.684 where: short stacking energy: -245.249 Base-Backbone interact. energy: -0.424 local terms energy: -278.901734 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -66.896 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -826.640244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.640244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.640244 (E_RNA) where: Base-Base interactions energy: -555.183 where: short stacking energy: -246.028 Base-Backbone interact. energy: -0.853 local terms energy: -270.604495 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -769.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.307611 (E_RNA) where: Base-Base interactions energy: -523.483 where: short stacking energy: -233.475 Base-Backbone interact. energy: -1.329 local terms energy: -244.496503 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -70.724 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: 64 Temperature: 1.050000 Total energy: -787.559129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.559129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.559129 (E_RNA) where: Base-Base interactions energy: -536.885 where: short stacking energy: -240.183 Base-Backbone interact. energy: -2.605 local terms energy: -248.069589 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -66.382 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -690.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.746058 (E_RNA) where: Base-Base interactions energy: -462.967 where: short stacking energy: -209.010 Base-Backbone interact. energy: -0.469 local terms energy: -227.310270 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -569.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394709 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -164.093 Base-Backbone interact. energy: -2.936 local terms energy: -216.089404 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -33.969 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -427.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.896243 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -125.221 Base-Backbone interact. energy: 0.172 local terms energy: -166.750985 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -20.469 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -482.091107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.091107 (E_RNA) where: Base-Base interactions energy: -282.086 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.445 local terms energy: -200.450035 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -35.992 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -243.168080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168080 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.938 local terms energy: -158.640787 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -1.445 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -223.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452662 (E_RNA) where: Base-Base interactions energy: -82.990 where: short stacking energy: -62.464 Base-Backbone interact. energy: 1.151 local terms energy: -141.614336 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: 2.138 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -874.255635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.255635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.255635 (E_RNA) where: Base-Base interactions energy: -624.574 where: short stacking energy: -257.417 Base-Backbone interact. energy: 0.176 local terms energy: -249.857024 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -70.678 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: 65 Temperature: 0.950000 Total energy: -804.815213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.815213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.815213 (E_RNA) where: Base-Base interactions energy: -540.390 where: short stacking energy: -254.000 Base-Backbone interact. energy: -0.793 local terms energy: -263.632568 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -65.750 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -773.398516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.398516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.398516 (E_RNA) where: Base-Base interactions energy: -550.492 where: short stacking energy: -242.990 Base-Backbone interact. energy: -0.934 local terms energy: -221.973235 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -801.086730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.086730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.086730 (E_RNA) where: Base-Base interactions energy: -553.844 where: short stacking energy: -254.517 Base-Backbone interact. energy: -0.773 local terms energy: -246.469872 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -66.566 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -692.322618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.322618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.322618 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -209.234 Base-Backbone interact. energy: -0.337 local terms energy: -237.620302 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -53.328 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -602.821842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821842 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.615 local terms energy: -202.026051 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -28.242 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -432.889319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.889319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.889319 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -130.887 Base-Backbone interact. energy: 1.086 local terms energy: -206.473090 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -484.300180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300180 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.653 local terms energy: -182.038583 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -36.733 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -227.629791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629791 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -57.874 Base-Backbone interact. energy: 1.073 local terms energy: -143.745620 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: 10.536 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -220.469232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.469232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.469232 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -69.730 Base-Backbone interact. energy: 0.349 local terms energy: -135.261775 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: 8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -873.739316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.739316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.739316 (E_RNA) where: Base-Base interactions energy: -614.270 where: short stacking energy: -271.266 Base-Backbone interact. energy: -2.468 local terms energy: -257.001433 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -804.483560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.483560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.483560 (E_RNA) where: Base-Base interactions energy: -540.817 where: short stacking energy: -260.081 Base-Backbone interact. energy: -1.339 local terms energy: -262.327177 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -70.408 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -827.420914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.420914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.420914 (E_RNA) where: Base-Base interactions energy: -565.386 where: short stacking energy: -249.753 Base-Backbone interact. energy: -2.469 local terms energy: -259.566255 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -754.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.766301 (E_RNA) where: Base-Base interactions energy: -511.518 where: short stacking energy: -212.006 Base-Backbone interact. energy: -1.706 local terms energy: -241.542209 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -722.949373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.949373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.949373 (E_RNA) where: Base-Base interactions energy: -495.046 where: short stacking energy: -217.998 Base-Backbone interact. energy: 0.785 local terms energy: -228.688390 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -64.098 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -631.311211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.311211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.311211 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.574 local terms energy: -215.823368 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -517.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854423 (E_RNA) where: Base-Base interactions energy: -321.547 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.851 local terms energy: -194.456028 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.204 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -428.757194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.757194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.757194 (E_RNA) where: Base-Base interactions energy: -245.384 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.630 local terms energy: -182.744023 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -24.149 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -236.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.343555 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -70.976 Base-Backbone interact. energy: -1.473 local terms energy: -139.511818 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -0.855 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -225.078842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.078842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.078842 (E_RNA) where: Base-Base interactions energy: -76.728 where: short stacking energy: -59.529 Base-Backbone interact. energy: -1.658 local terms energy: -146.692841 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -0.210 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -870.371060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.371060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.371060 (E_RNA) where: Base-Base interactions energy: -598.475 where: short stacking energy: -226.526 Base-Backbone interact. energy: -0.127 local terms energy: -271.769047 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -826.865336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.865336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.865336 (E_RNA) where: Base-Base interactions energy: -555.155 where: short stacking energy: -257.231 Base-Backbone interact. energy: -0.475 local terms energy: -271.235731 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -78.253 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -786.924436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.924436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.924436 (E_RNA) where: Base-Base interactions energy: -525.066 where: short stacking energy: -230.192 Base-Backbone interact. energy: -0.866 local terms energy: -260.991659 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -44.335 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -750.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.791759 (E_RNA) where: Base-Base interactions energy: -518.344 where: short stacking energy: -218.724 Base-Backbone interact. energy: -1.550 local terms energy: -230.897999 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -747.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.950568 (E_RNA) where: Base-Base interactions energy: -507.728 where: short stacking energy: -234.465 Base-Backbone interact. energy: -0.767 local terms energy: -239.456367 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -69.265 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -633.216790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.216790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.216790 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -195.505 Base-Backbone interact. energy: -1.003 local terms energy: -214.965229 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -49.505 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -451.827998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.827998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.827998 (E_RNA) where: Base-Base interactions energy: -287.943 where: short stacking energy: -131.378 Base-Backbone interact. energy: 0.068 local terms energy: -163.953573 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -423.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.348064 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -124.085 Base-Backbone interact. energy: -1.765 local terms energy: -168.255751 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -270.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906666 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.026 local terms energy: -161.474202 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -0.193 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -221.129346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.129346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.129346 (E_RNA) where: Base-Base interactions energy: -76.974 where: short stacking energy: -69.560 Base-Backbone interact. energy: 0.384 local terms energy: -144.538858 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: 2.710 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -868.788156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.788156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.788156 (E_RNA) where: Base-Base interactions energy: -601.810 where: short stacking energy: -262.703 Base-Backbone interact. energy: -1.025 local terms energy: -265.952618 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -71.869 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -801.306749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.306749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.306749 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -238.400 Base-Backbone interact. energy: 0.400 local terms energy: -267.967411 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -73.838 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: 68 Temperature: 1.000000 Total energy: -789.824184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.824184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.824184 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -245.697 Base-Backbone interact. energy: -1.213 local terms energy: -253.903316 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -741.931449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.931449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.931449 (E_RNA) where: Base-Base interactions energy: -516.834 where: short stacking energy: -220.359 Base-Backbone interact. energy: -2.227 local terms energy: -222.871119 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -55.018 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -745.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.622620 (E_RNA) where: Base-Base interactions energy: -493.576 where: short stacking energy: -198.594 Base-Backbone interact. energy: -0.730 local terms energy: -251.317118 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -54.051 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: 68 Temperature: 1.150000 Total energy: -629.589678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.589678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.589678 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -172.497 Base-Backbone interact. energy: 0.791 local terms energy: -234.750336 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -48.780 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -492.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160206 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -142.684 Base-Backbone interact. energy: -1.070 local terms energy: -182.905429 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -22.962 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: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -469.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.438011 (E_RNA) where: Base-Base interactions energy: -277.367 where: short stacking energy: -137.259 Base-Backbone interact. energy: -2.200 local terms energy: -189.871381 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -22.527 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -244.703202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.703202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.703202 (E_RNA) where: Base-Base interactions energy: -110.270 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.940 local terms energy: -133.492333 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: 6.514 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -219.042010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.042010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.042010 (E_RNA) where: Base-Base interactions energy: -74.721 where: short stacking energy: -56.406 Base-Backbone interact. energy: 0.738 local terms energy: -145.058561 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: 7.043 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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -871.853009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.853009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.853009 (E_RNA) where: Base-Base interactions energy: -604.701 where: short stacking energy: -241.860 Base-Backbone interact. energy: -0.630 local terms energy: -266.522096 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -32.454 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -806.721322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.721322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.721322 (E_RNA) where: Base-Base interactions energy: -541.090 where: short stacking energy: -232.291 Base-Backbone interact. energy: -0.234 local terms energy: -265.396990 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -71.454 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -800.360141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.360141 (E_RNA) where: Base-Base interactions energy: -535.531 where: short stacking energy: -250.850 Base-Backbone interact. energy: 0.424 local terms energy: -265.252383 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -78.088 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -724.280690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.280690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.280690 (E_RNA) where: Base-Base interactions energy: -494.226 where: short stacking energy: -228.865 Base-Backbone interact. energy: -2.220 local terms energy: -227.833817 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -54.031 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -717.419903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.419903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.419903 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -213.864 Base-Backbone interact. energy: -2.405 local terms energy: -232.198248 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -624.998636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.998636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.998636 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -181.433 Base-Backbone interact. energy: -0.480 local terms energy: -213.701427 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -38.081 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -521.762470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762470 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -155.710 Base-Backbone interact. energy: -1.105 local terms energy: -192.921951 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -37.275 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -448.750716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.750716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750716 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -141.670 Base-Backbone interact. energy: 1.194 local terms energy: -172.153261 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -26.840 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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -236.722313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722313 (E_RNA) where: Base-Base interactions energy: -68.102 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.608 local terms energy: -168.011780 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -229.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.440490 (E_RNA) where: Base-Base interactions energy: -100.601 where: short stacking energy: -79.344 Base-Backbone interact. energy: -1.283 local terms energy: -127.556962 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -883.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.288632 (E_RNA) where: Base-Base interactions energy: -599.926 where: short stacking energy: -255.744 Base-Backbone interact. energy: -1.530 local terms energy: -281.833398 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -37.604 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -854.394003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.394003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.394003 (E_RNA) where: Base-Base interactions energy: -582.845 where: short stacking energy: -240.579 Base-Backbone interact. energy: -1.212 local terms energy: -270.337019 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -71.474 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -783.867807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.867807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.867807 (E_RNA) where: Base-Base interactions energy: -530.203 where: short stacking energy: -237.362 Base-Backbone interact. energy: -0.478 local terms energy: -253.186127 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -721.771263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.771263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.771263 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -223.712 Base-Backbone interact. energy: -1.272 local terms energy: -236.744459 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -51.009 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -749.926320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.926320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.926320 (E_RNA) where: Base-Base interactions energy: -508.673 where: short stacking energy: -226.986 Base-Backbone interact. energy: -0.544 local terms energy: -240.709686 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -593.980750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980750 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -169.622 Base-Backbone interact. energy: 6.061 local terms energy: -212.987324 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -38.374 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -500.622302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.622302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622302 (E_RNA) where: Base-Base interactions energy: -319.948 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.381 local terms energy: -180.292778 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -458.086545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.086545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.086545 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -134.732 Base-Backbone interact. energy: -2.102 local terms energy: -185.814706 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -26.568 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: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -226.140603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.140603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.140603 (E_RNA) where: Base-Base interactions energy: -59.162 where: short stacking energy: -50.198 Base-Backbone interact. energy: 1.554 local terms energy: -168.533085 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: 7.890 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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -224.630570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.630570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.630570 (E_RNA) where: Base-Base interactions energy: -86.436 where: short stacking energy: -69.610 Base-Backbone interact. energy: 0.454 local terms energy: -138.648797 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: 0.729 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -867.931002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.931002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.931002 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -273.303 Base-Backbone interact. energy: -1.176 local terms energy: -279.751836 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -75.856 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -816.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.701084 (E_RNA) where: Base-Base interactions energy: -547.257 where: short stacking energy: -240.435 Base-Backbone interact. energy: -0.583 local terms energy: -268.860492 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -69.963 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -777.686223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.686223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.686223 (E_RNA) where: Base-Base interactions energy: -524.767 where: short stacking energy: -231.693 Base-Backbone interact. energy: -1.586 local terms energy: -251.333085 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -67.544 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -773.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.639518 (E_RNA) where: Base-Base interactions energy: -516.280 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.597 local terms energy: -256.762554 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -66.740 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -749.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.441047 (E_RNA) where: Base-Base interactions energy: -511.788 where: short stacking energy: -215.421 Base-Backbone interact. energy: -1.276 local terms energy: -236.377732 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -56.708 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -633.494298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.494298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494298 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -182.158 Base-Backbone interact. energy: 0.671 local terms energy: -213.449518 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -43.532 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -509.945089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.945089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945089 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -140.839 Base-Backbone interact. energy: -2.451 local terms energy: -194.385804 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -24.401 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -484.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.769171 (E_RNA) where: Base-Base interactions energy: -283.369 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.646 local terms energy: -199.754277 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -37.418 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -237.031286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.031286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.031286 (E_RNA) where: Base-Base interactions energy: -89.983 where: short stacking energy: -66.394 Base-Backbone interact. energy: -1.244 local terms energy: -145.804662 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -226.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.319351 (E_RNA) where: Base-Base interactions energy: -100.648 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.477 local terms energy: -125.194872 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: 9.089 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -859.119651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.119651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.119651 (E_RNA) where: Base-Base interactions energy: -577.220 where: short stacking energy: -251.190 Base-Backbone interact. energy: 0.477 local terms energy: -282.375727 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -75.020 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -818.285313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.285313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.285313 (E_RNA) where: Base-Base interactions energy: -549.562 where: short stacking energy: -235.187 Base-Backbone interact. energy: -1.486 local terms energy: -267.237357 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -34.091 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -795.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.855210 (E_RNA) where: Base-Base interactions energy: -542.437 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.515 local terms energy: -252.903995 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -66.217 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -743.587823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.587823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.587823 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -233.316 Base-Backbone interact. energy: -0.736 local terms energy: -261.413733 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -746.625098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.625098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.625098 (E_RNA) where: Base-Base interactions energy: -503.749 where: short stacking energy: -202.552 Base-Backbone interact. energy: -1.581 local terms energy: -241.295614 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -59.244 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -613.478999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.478999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.478999 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.744 local terms energy: -195.479046 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -17.482 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -460.537688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537688 (E_RNA) where: Base-Base interactions energy: -273.968 where: short stacking energy: -151.746 Base-Backbone interact. energy: -1.666 local terms energy: -184.903737 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -27.579 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.574700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.574700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574700 (E_RNA) where: Base-Base interactions energy: -290.601 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.864 local terms energy: -191.110200 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -30.124 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -221.562884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.562884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.562884 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -72.558 Base-Backbone interact. energy: -1.445 local terms energy: -133.861643 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: 13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -232.502496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.502496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.502496 (E_RNA) where: Base-Base interactions energy: -84.047 where: short stacking energy: -80.365 Base-Backbone interact. energy: 0.830 local terms energy: -149.285540 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -854.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.823148 (E_RNA) where: Base-Base interactions energy: -585.199 where: short stacking energy: -253.603 Base-Backbone interact. energy: -0.988 local terms energy: -268.636893 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -72.497 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -805.806332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.806332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.806332 (E_RNA) where: Base-Base interactions energy: -556.769 where: short stacking energy: -239.004 Base-Backbone interact. energy: -3.169 local terms energy: -245.868824 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -68.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -773.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.966077 (E_RNA) where: Base-Base interactions energy: -518.063 where: short stacking energy: -226.178 Base-Backbone interact. energy: -1.946 local terms energy: -253.957298 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -63.323 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -721.297604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.297604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.297604 (E_RNA) where: Base-Base interactions energy: -463.800 where: short stacking energy: -207.436 Base-Backbone interact. energy: -1.043 local terms energy: -256.454206 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -61.081 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -706.394970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.394970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.394970 (E_RNA) where: Base-Base interactions energy: -466.430 where: short stacking energy: -206.528 Base-Backbone interact. energy: -1.271 local terms energy: -238.694087 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -53.332 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -614.462609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.462609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.462609 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -181.783 Base-Backbone interact. energy: 0.103 local terms energy: -210.641646 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -38.569 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -479.169713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169713 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.370 local terms energy: -165.946200 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -22.507 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -468.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327652 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -132.129 Base-Backbone interact. energy: 0.786 local terms energy: -169.022144 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -29.355 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -237.677661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.677661 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -78.295 Base-Backbone interact. energy: 0.167 local terms energy: -156.851034 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -8.823 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -228.357153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.357153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357153 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -79.557 Base-Backbone interact. energy: 2.467 local terms energy: -142.833080 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -0.379 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -868.246557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.246557 (E_RNA) where: Base-Base interactions energy: -609.590 where: short stacking energy: -264.905 Base-Backbone interact. energy: 2.110 local terms energy: -260.766782 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -74.488 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -825.750794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.750794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.750794 (E_RNA) where: Base-Base interactions energy: -558.115 where: short stacking energy: -241.842 Base-Backbone interact. energy: -1.668 local terms energy: -265.968499 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -791.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.738046 (E_RNA) where: Base-Base interactions energy: -530.049 where: short stacking energy: -235.526 Base-Backbone interact. energy: -1.722 local terms energy: -259.966545 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -726.789100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.789100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.789100 (E_RNA) where: Base-Base interactions energy: -477.026 where: short stacking energy: -224.535 Base-Backbone interact. energy: -2.045 local terms energy: -247.717565 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -701.186091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.186091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.186091 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -201.530 Base-Backbone interact. energy: -0.983 local terms energy: -214.673209 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -49.222 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -682.005350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.005350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005350 (E_RNA) where: Base-Base interactions energy: -463.127 where: short stacking energy: -190.618 Base-Backbone interact. energy: -1.908 local terms energy: -216.970660 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.679725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.679725 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.478 local terms energy: -196.579321 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -29.176 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -496.623273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623273 (E_RNA) where: Base-Base interactions energy: -301.534 where: short stacking energy: -153.735 Base-Backbone interact. energy: -2.144 local terms energy: -192.945058 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -21.418 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -251.142335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.142335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.142335 (E_RNA) where: Base-Base interactions energy: -105.262 where: short stacking energy: -91.882 Base-Backbone interact. energy: 0.696 local terms energy: -146.576572 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -15.546 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -222.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.060241 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -68.670 Base-Backbone interact. energy: -1.089 local terms energy: -136.772881 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -892.073936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.073936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.073936 (E_RNA) where: Base-Base interactions energy: -607.853 where: short stacking energy: -260.548 Base-Backbone interact. energy: 0.264 local terms energy: -284.485320 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -37.828 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -821.410296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.410296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.410296 (E_RNA) where: Base-Base interactions energy: -552.572 where: short stacking energy: -256.611 Base-Backbone interact. energy: -1.321 local terms energy: -267.516969 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -789.620421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.620421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.620421 (E_RNA) where: Base-Base interactions energy: -535.868 where: short stacking energy: -243.730 Base-Backbone interact. energy: -0.693 local terms energy: -253.059822 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -71.220 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -740.687638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.687638 (E_RNA) where: Base-Base interactions energy: -487.520 where: short stacking energy: -227.346 Base-Backbone interact. energy: -1.336 local terms energy: -251.831782 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -39.489 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -662.718682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.718682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.718682 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -191.111 Base-Backbone interact. energy: -1.328 local terms energy: -216.423040 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -40.270 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -700.863094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.863094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.863094 (E_RNA) where: Base-Base interactions energy: -492.208 where: short stacking energy: -198.724 Base-Backbone interact. energy: -0.010 local terms energy: -208.645886 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.159 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -499.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720727 (E_RNA) where: Base-Base interactions energy: -298.477 where: short stacking energy: -154.963 Base-Backbone interact. energy: -1.434 local terms energy: -199.809773 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -34.357 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: 75 Temperature: 1.250000 Total energy: -507.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664714 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -145.183 Base-Backbone interact. energy: -2.457 local terms energy: -191.282427 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.982 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -242.231151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.231151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231151 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -73.336 Base-Backbone interact. energy: 2.461 local terms energy: -157.734883 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: 2.150 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -249.918397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.918397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.918397 (E_RNA) where: Base-Base interactions energy: -96.513 where: short stacking energy: -79.032 Base-Backbone interact. energy: 0.005 local terms energy: -153.409753 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: 4.161 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -896.134343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.134343 (E_RNA) where: Base-Base interactions energy: -620.336 where: short stacking energy: -275.651 Base-Backbone interact. energy: 0.156 local terms energy: -275.954411 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -79.031 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -833.754556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.754556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.754556 (E_RNA) where: Base-Base interactions energy: -578.176 where: short stacking energy: -240.467 Base-Backbone interact. energy: -0.687 local terms energy: -254.892481 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -68.023 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -783.363764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.363764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.363764 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -234.764 Base-Backbone interact. energy: -1.024 local terms energy: -269.253827 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -780.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.014762 (E_RNA) where: Base-Base interactions energy: -533.988 where: short stacking energy: -239.947 Base-Backbone interact. energy: 0.646 local terms energy: -246.671780 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -67.774 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -675.904176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.904176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.904176 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -187.756 Base-Backbone interact. energy: -0.509 local terms energy: -229.780383 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -698.067107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.067107 (E_RNA) where: Base-Base interactions energy: -486.483 where: short stacking energy: -201.328 Base-Backbone interact. energy: 0.371 local terms energy: -211.954864 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -534.716679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.716679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716679 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -155.406 Base-Backbone interact. energy: -1.874 local terms energy: -174.494030 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -447.536785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.536785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536785 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -133.225 Base-Backbone interact. energy: -1.216 local terms energy: -184.445382 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -241.935529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.935529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.935529 (E_RNA) where: Base-Base interactions energy: -95.778 where: short stacking energy: -80.863 Base-Backbone interact. energy: -1.066 local terms energy: -145.090710 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -2.894 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -236.735237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.735237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.735237 (E_RNA) where: Base-Base interactions energy: -90.763 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.605 local terms energy: -145.366600 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -1.183 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -853.820936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.820936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.820936 (E_RNA) where: Base-Base interactions energy: -598.275 where: short stacking energy: -267.612 Base-Backbone interact. energy: 0.460 local terms energy: -256.006183 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -78.160 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -849.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.928460 (E_RNA) where: Base-Base interactions energy: -588.781 where: short stacking energy: -258.847 Base-Backbone interact. energy: -1.417 local terms energy: -259.730124 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -72.740 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -777.143167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.143167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.143167 (E_RNA) where: Base-Base interactions energy: -521.163 where: short stacking energy: -238.862 Base-Backbone interact. energy: -0.358 local terms energy: -255.621971 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -69.040 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -775.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.015558 (E_RNA) where: Base-Base interactions energy: -522.093 where: short stacking energy: -228.208 Base-Backbone interact. energy: 0.514 local terms energy: -253.436509 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -67.664 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -707.482644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.482644 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -202.340 Base-Backbone interact. energy: -0.548 local terms energy: -225.691344 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -51.900 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -697.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.129978 (E_RNA) where: Base-Base interactions energy: -474.324 where: short stacking energy: -193.110 Base-Backbone interact. energy: -0.556 local terms energy: -222.249372 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -46.639 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -553.985614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985614 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -168.855 Base-Backbone interact. energy: -1.114 local terms energy: -211.732216 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -470.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.447623 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -131.471 Base-Backbone interact. energy: -1.219 local terms energy: -180.819491 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -20.528 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -231.749165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.749165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.749165 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -63.533 Base-Backbone interact. energy: 0.853 local terms energy: -168.906222 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -29.450 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -212.180017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.180017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180017 (E_RNA) where: Base-Base interactions energy: -75.114 where: short stacking energy: -72.453 Base-Backbone interact. energy: 0.117 local terms energy: -137.182988 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: 12.802 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -873.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.070128 (E_RNA) where: Base-Base interactions energy: -599.679 where: short stacking energy: -255.236 Base-Backbone interact. energy: -0.383 local terms energy: -273.008822 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -78.396 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -854.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.197209 (E_RNA) where: Base-Base interactions energy: -583.354 where: short stacking energy: -247.095 Base-Backbone interact. energy: -0.663 local terms energy: -270.179810 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -71.166 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -799.343701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.343701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.343701 (E_RNA) where: Base-Base interactions energy: -537.125 where: short stacking energy: -227.689 Base-Backbone interact. energy: -1.994 local terms energy: -260.224730 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -64.181 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -743.201262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.201262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.201262 (E_RNA) where: Base-Base interactions energy: -480.725 where: short stacking energy: -228.963 Base-Backbone interact. energy: -3.514 local terms energy: -258.962564 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -723.811319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.811319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.811319 (E_RNA) where: Base-Base interactions energy: -502.221 where: short stacking energy: -207.194 Base-Backbone interact. energy: 0.296 local terms energy: -221.886342 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -661.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.566901 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -184.437 Base-Backbone interact. energy: -0.918 local terms energy: -216.394703 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -44.594 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -554.224889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224889 (E_RNA) where: Base-Base interactions energy: -354.973 where: short stacking energy: -154.714 Base-Backbone interact. energy: -1.668 local terms energy: -197.583389 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -37.391 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -474.197357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197357 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.968 local terms energy: -176.586385 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -250.922686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.922686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.922686 (E_RNA) where: Base-Base interactions energy: -101.736 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.258 local terms energy: -148.928137 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -229.096285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.096285 (E_RNA) where: Base-Base interactions energy: -86.406 where: short stacking energy: -78.092 Base-Backbone interact. energy: 0.254 local terms energy: -142.943652 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -5.187 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -880.607178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.607178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.607178 (E_RNA) where: Base-Base interactions energy: -612.786 where: short stacking energy: -264.281 Base-Backbone interact. energy: -0.450 local terms energy: -267.371390 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -35.097 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -845.957630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.957630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.957630 (E_RNA) where: Base-Base interactions energy: -568.375 where: short stacking energy: -246.759 Base-Backbone interact. energy: -0.702 local terms energy: -276.880432 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -813.385956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.385956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.385956 (E_RNA) where: Base-Base interactions energy: -553.004 where: short stacking energy: -253.750 Base-Backbone interact. energy: -1.378 local terms energy: -259.004472 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -34.515 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -769.179217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.179217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.179217 (E_RNA) where: Base-Base interactions energy: -513.288 where: short stacking energy: -250.997 Base-Backbone interact. energy: 0.961 local terms energy: -256.852259 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -71.978 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -733.167117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.167117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167117 (E_RNA) where: Base-Base interactions energy: -506.313 where: short stacking energy: -212.702 Base-Backbone interact. energy: 0.069 local terms energy: -226.923055 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -56.600 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -690.806615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.806615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.806615 (E_RNA) where: Base-Base interactions energy: -455.326 where: short stacking energy: -192.470 Base-Backbone interact. energy: -1.034 local terms energy: -234.446707 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -49.577 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321381 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.337 local terms energy: -194.838621 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -36.979 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -464.450387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.450387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450387 (E_RNA) where: Base-Base interactions energy: -273.299 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.784 local terms energy: -190.367789 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -28.670 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -243.338975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.338975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.338975 (E_RNA) where: Base-Base interactions energy: -103.007 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.787 local terms energy: -139.544969 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 4.265 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -224.011209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.011209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.011209 (E_RNA) where: Base-Base interactions energy: -82.300 where: short stacking energy: -72.808 Base-Backbone interact. energy: 1.147 local terms energy: -142.858883 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: 5.257 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -882.153600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.153600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.153600 (E_RNA) where: Base-Base interactions energy: -614.174 where: short stacking energy: -260.812 Base-Backbone interact. energy: -0.450 local terms energy: -267.529085 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -74.448 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -860.925903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.925903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.925903 (E_RNA) where: Base-Base interactions energy: -588.241 where: short stacking energy: -247.446 Base-Backbone interact. energy: -1.464 local terms energy: -271.221168 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -71.718 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -820.979067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.979067 (E_RNA) where: Base-Base interactions energy: -567.128 where: short stacking energy: -247.655 Base-Backbone interact. energy: -0.207 local terms energy: -253.644054 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -30.096 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -759.607695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.607695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.607695 (E_RNA) where: Base-Base interactions energy: -515.769 where: short stacking energy: -240.798 Base-Backbone interact. energy: -0.633 local terms energy: -243.206658 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -68.978 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -676.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.865254 (E_RNA) where: Base-Base interactions energy: -447.888 where: short stacking energy: -182.469 Base-Backbone interact. energy: -0.570 local terms energy: -228.406774 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -48.167 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -719.115807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.115807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.115807 (E_RNA) where: Base-Base interactions energy: -495.080 where: short stacking energy: -209.535 Base-Backbone interact. energy: -1.764 local terms energy: -222.271275 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -489.166590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166590 (E_RNA) where: Base-Base interactions energy: -301.827 where: short stacking energy: -156.399 Base-Backbone interact. energy: -1.508 local terms energy: -185.831023 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -31.497 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -504.476202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.476202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476202 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.444 local terms energy: -195.761609 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -36.079 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -265.669569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.669569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.669569 (E_RNA) where: Base-Base interactions energy: -88.783 where: short stacking energy: -69.453 Base-Backbone interact. energy: 2.287 local terms energy: -179.173292 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -1.824 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -229.544190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.544190 (E_RNA) where: Base-Base interactions energy: -75.523 where: short stacking energy: -61.685 Base-Backbone interact. energy: 0.751 local terms energy: -154.772363 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -857.129553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.129553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.129553 (E_RNA) where: Base-Base interactions energy: -585.387 where: short stacking energy: -248.525 Base-Backbone interact. energy: -1.904 local terms energy: -269.838603 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -72.588 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: 81 Temperature: 0.950000 Total energy: -848.286217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.286217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.286217 (E_RNA) where: Base-Base interactions energy: -582.796 where: short stacking energy: -252.440 Base-Backbone interact. energy: -0.211 local terms energy: -265.279190 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -69.099 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -803.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.368163 (E_RNA) where: Base-Base interactions energy: -548.022 where: short stacking energy: -248.668 Base-Backbone interact. energy: -2.606 local terms energy: -252.739936 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -740.120790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.120790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.120790 (E_RNA) where: Base-Base interactions energy: -494.382 where: short stacking energy: -226.631 Base-Backbone interact. energy: -1.698 local terms energy: -244.040328 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -66.835 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -683.420893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.420893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420893 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -190.062 Base-Backbone interact. energy: -0.637 local terms energy: -241.108406 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -52.183 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -670.502748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.502748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.502748 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -194.878 Base-Backbone interact. energy: 0.434 local terms energy: -220.250961 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -48.178 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -468.177917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.177917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.177917 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -131.732 Base-Backbone interact. energy: -1.517 local terms energy: -188.793613 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -28.369 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: 81 Temperature: 1.250000 Total energy: -471.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412185 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.513 local terms energy: -177.326154 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -28.804 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -255.920470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.920470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.920470 (E_RNA) where: Base-Base interactions energy: -107.861 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.905 local terms energy: -147.154707 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -215.652443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.652443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.652443 (E_RNA) where: Base-Base interactions energy: -79.673 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.637 local terms energy: -135.343081 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: 4.136 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -873.082320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.082320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.082320 (E_RNA) where: Base-Base interactions energy: -600.417 where: short stacking energy: -239.094 Base-Backbone interact. energy: -0.934 local terms energy: -271.730831 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -70.467 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -858.974657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.974657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.974657 (E_RNA) where: Base-Base interactions energy: -591.401 where: short stacking energy: -238.728 Base-Backbone interact. energy: -0.504 local terms energy: -267.069108 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -63.009 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -827.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.851531 (E_RNA) where: Base-Base interactions energy: -559.357 where: short stacking energy: -252.157 Base-Backbone interact. energy: -0.315 local terms energy: -268.179888 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -34.549 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -715.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.787411 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.572 local terms energy: -237.218261 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -60.720 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -701.030626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.030626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030626 (E_RNA) where: Base-Base interactions energy: -487.913 where: short stacking energy: -203.424 Base-Backbone interact. energy: 0.050 local terms energy: -213.167622 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -25.056 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -679.610686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.610686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.610686 (E_RNA) where: Base-Base interactions energy: -457.766 where: short stacking energy: -187.010 Base-Backbone interact. energy: -0.271 local terms energy: -221.574562 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.247 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -480.143609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.143609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.143609 (E_RNA) where: Base-Base interactions energy: -296.307 where: short stacking energy: -153.204 Base-Backbone interact. energy: -1.526 local terms energy: -182.310339 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -26.398 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -467.198086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198086 (E_RNA) where: Base-Base interactions energy: -283.522 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.889 local terms energy: -182.787023 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -18.728 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -297.681837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681837 (E_RNA) where: Base-Base interactions energy: -151.800 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.431 local terms energy: -145.450779 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -4.851 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -229.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.378795 (E_RNA) where: Base-Base interactions energy: -81.717 where: short stacking energy: -74.977 Base-Backbone interact. energy: -1.269 local terms energy: -146.392936 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: 4.640 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -860.213939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.213939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.213939 (E_RNA) where: Base-Base interactions energy: -583.494 where: short stacking energy: -256.220 Base-Backbone interact. energy: -0.320 local terms energy: -276.399269 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -843.530190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.530190 (E_RNA) where: Base-Base interactions energy: -571.257 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.328 local terms energy: -271.944520 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -79.875 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -840.154219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.154219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.154219 (E_RNA) where: Base-Base interactions energy: -588.324 where: short stacking energy: -244.868 Base-Backbone interact. energy: 5.080 local terms energy: -256.910184 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -61.099 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -720.068907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.068907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.068907 (E_RNA) where: Base-Base interactions energy: -499.581 where: short stacking energy: -208.396 Base-Backbone interact. energy: 2.485 local terms energy: -222.973280 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.122 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -697.361964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.361964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.361964 (E_RNA) where: Base-Base interactions energy: -461.669 where: short stacking energy: -218.263 Base-Backbone interact. energy: -0.945 local terms energy: -234.747837 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -62.861 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -670.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.671216 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -191.062 Base-Backbone interact. energy: 1.168 local terms energy: -211.155346 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -50.258 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -507.716950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.716950 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.960 local terms energy: -210.049247 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -40.961 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -524.125112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125112 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.580 local terms energy: -199.726884 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -247.708282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.708282 (E_RNA) where: Base-Base interactions energy: -113.768 where: short stacking energy: -79.036 Base-Backbone interact. energy: 1.255 local terms energy: -135.195588 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: 9.365 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -217.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.730853 (E_RNA) where: Base-Base interactions energy: -76.916 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.979 local terms energy: -139.836808 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -859.589587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.589587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.589587 (E_RNA) where: Base-Base interactions energy: -603.050 where: short stacking energy: -240.578 Base-Backbone interact. energy: -0.226 local terms energy: -256.313798 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -69.010 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -840.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.720224 (E_RNA) where: Base-Base interactions energy: -586.884 where: short stacking energy: -252.228 Base-Backbone interact. energy: 1.911 local terms energy: -255.747219 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -74.826 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -830.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.377499 (E_RNA) where: Base-Base interactions energy: -572.524 where: short stacking energy: -238.557 Base-Backbone interact. energy: -0.913 local terms energy: -256.940031 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -38.477 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -721.455088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.455088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.455088 (E_RNA) where: Base-Base interactions energy: -494.481 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.687 local terms energy: -226.286690 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -36.498 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -706.119483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119483 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -225.802 Base-Backbone interact. energy: -2.273 local terms energy: -250.328843 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -657.301823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.301823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.301823 (E_RNA) where: Base-Base interactions energy: -448.315 where: short stacking energy: -185.445 Base-Backbone interact. energy: 0.557 local terms energy: -209.543512 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -517.786433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.786433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786433 (E_RNA) where: Base-Base interactions energy: -324.991 where: short stacking energy: -155.112 Base-Backbone interact. energy: -1.393 local terms energy: -191.402779 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -25.542 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -417.519651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.519651 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -110.850 Base-Backbone interact. energy: -1.279 local terms energy: -159.334009 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -9.353 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -230.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.781155 (E_RNA) where: Base-Base interactions energy: -82.071 where: short stacking energy: -61.606 Base-Backbone interact. energy: 1.992 local terms energy: -150.702267 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: 8.047 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -230.964637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.964637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964637 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -75.586 Base-Backbone interact. energy: 0.517 local terms energy: -136.913382 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -0.993 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -874.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.861584 (E_RNA) where: Base-Base interactions energy: -601.164 where: short stacking energy: -244.844 Base-Backbone interact. energy: 2.105 local terms energy: -275.802208 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -71.230 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -853.525565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.525565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.525565 (E_RNA) where: Base-Base interactions energy: -582.290 where: short stacking energy: -249.466 Base-Backbone interact. energy: -2.195 local terms energy: -269.040778 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -73.018 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -810.537298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.537298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.537298 (E_RNA) where: Base-Base interactions energy: -539.708 where: short stacking energy: -223.287 Base-Backbone interact. energy: -1.354 local terms energy: -269.475537 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -35.476 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -732.101795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.101795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.101795 (E_RNA) where: Base-Base interactions energy: -479.540 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.046 local terms energy: -252.515573 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -729.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.866982 (E_RNA) where: Base-Base interactions energy: -487.174 where: short stacking energy: -197.342 Base-Backbone interact. energy: -1.616 local terms energy: -241.076446 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -53.692 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -645.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.946982 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -169.619 Base-Backbone interact. energy: 0.075 local terms energy: -226.203661 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -41.945 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -531.596688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596688 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.117 local terms energy: -194.467172 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -439.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.120782 (E_RNA) where: Base-Base interactions energy: -275.711 where: short stacking energy: -149.771 Base-Backbone interact. energy: 2.226 local terms energy: -165.636571 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -32.358 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -312.390612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.390612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.390612 (E_RNA) where: Base-Base interactions energy: -162.372 where: short stacking energy: -82.142 Base-Backbone interact. energy: -2.937 local terms energy: -147.081461 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -219.429781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.429781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.429781 (E_RNA) where: Base-Base interactions energy: -78.142 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.524 local terms energy: -140.764101 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: 7.120 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -857.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.876737 (E_RNA) where: Base-Base interactions energy: -587.165 where: short stacking energy: -239.874 Base-Backbone interact. energy: 0.710 local terms energy: -271.422454 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -842.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.640966 (E_RNA) where: Base-Base interactions energy: -580.777 where: short stacking energy: -238.265 Base-Backbone interact. energy: -0.717 local terms energy: -261.147297 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -62.746 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -813.829316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.829316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.829316 (E_RNA) where: Base-Base interactions energy: -546.840 where: short stacking energy: -231.219 Base-Backbone interact. energy: -2.068 local terms energy: -264.921399 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -719.187981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.187981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.187981 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -240.366 Base-Backbone interact. energy: 0.468 local terms energy: -242.692854 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -67.508 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -711.315854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.315854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.315854 (E_RNA) where: Base-Base interactions energy: -497.241 where: short stacking energy: -193.252 Base-Backbone interact. energy: 1.480 local terms energy: -215.555130 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.648 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -683.980166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.980166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.980166 (E_RNA) where: Base-Base interactions energy: -467.681 where: short stacking energy: -178.892 Base-Backbone interact. energy: -1.008 local terms energy: -215.291218 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -38.585 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -510.741427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741427 (E_RNA) where: Base-Base interactions energy: -322.399 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.031 local terms energy: -188.311405 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -495.542591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.542591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542591 (E_RNA) where: Base-Base interactions energy: -335.456 where: short stacking energy: -137.095 Base-Backbone interact. energy: 2.598 local terms energy: -162.684517 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -323.271476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.271476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.271476 (E_RNA) where: Base-Base interactions energy: -196.995 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.965 local terms energy: -125.311056 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -0.395 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -225.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.999732 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -54.562 Base-Backbone interact. energy: -0.680 local terms energy: -147.620974 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: 6.367 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -868.793627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.793627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.793627 (E_RNA) where: Base-Base interactions energy: -612.139 where: short stacking energy: -248.855 Base-Backbone interact. energy: -0.142 local terms energy: -256.513290 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -76.317 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -855.014569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.014569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.014569 (E_RNA) where: Base-Base interactions energy: -579.720 where: short stacking energy: -247.856 Base-Backbone interact. energy: -2.116 local terms energy: -273.178920 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -817.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.306332 (E_RNA) where: Base-Base interactions energy: -565.129 where: short stacking energy: -231.692 Base-Backbone interact. energy: -1.145 local terms energy: -251.032834 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -68.243 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -724.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786299 (E_RNA) where: Base-Base interactions energy: -482.942 where: short stacking energy: -196.205 Base-Backbone interact. energy: -1.101 local terms energy: -240.743643 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -727.747116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.747116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.747116 (E_RNA) where: Base-Base interactions energy: -480.661 where: short stacking energy: -238.355 Base-Backbone interact. energy: -1.674 local terms energy: -245.412328 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -62.570 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -680.169026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.169026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.169026 (E_RNA) where: Base-Base interactions energy: -462.849 where: short stacking energy: -181.921 Base-Backbone interact. energy: 2.474 local terms energy: -219.793487 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -42.923 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -525.174737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.174737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174737 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.176 local terms energy: -213.801171 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -42.408 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -535.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543513 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -155.429 Base-Backbone interact. energy: -1.032 local terms energy: -194.549793 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -37.973 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -307.091984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.091984 (E_RNA) where: Base-Base interactions energy: -141.582 where: short stacking energy: -85.461 Base-Backbone interact. energy: 0.566 local terms energy: -166.075724 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -9.032 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -216.443851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443851 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -57.418 Base-Backbone interact. energy: 0.785 local terms energy: -147.597435 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: 12.069 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -878.261748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.261748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.261748 (E_RNA) where: Base-Base interactions energy: -616.392 where: short stacking energy: -261.740 Base-Backbone interact. energy: -2.187 local terms energy: -259.683412 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -68.057 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -852.568721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.568721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.568721 (E_RNA) where: Base-Base interactions energy: -589.758 where: short stacking energy: -244.561 Base-Backbone interact. energy: -1.710 local terms energy: -261.100459 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -66.940 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -816.695825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.695825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.695825 (E_RNA) where: Base-Base interactions energy: -576.000 where: short stacking energy: -221.739 Base-Backbone interact. energy: -0.507 local terms energy: -240.188519 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -63.147 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -743.655331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.655331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.655331 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -196.197 Base-Backbone interact. energy: 1.832 local terms energy: -248.084893 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.812 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -756.243596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.243596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.243596 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -240.233 Base-Backbone interact. energy: -1.064 local terms energy: -237.191413 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -666.597950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.597950 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -190.688 Base-Backbone interact. energy: -0.884 local terms energy: -227.613044 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -43.172 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -573.092177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092177 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -159.344 Base-Backbone interact. energy: 1.286 local terms energy: -224.631375 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -38.501 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -513.031322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.031322 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.384 local terms energy: -201.479918 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -33.697 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -230.693826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.693826 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.421 local terms energy: -140.101443 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: 4.158 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -301.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.770592 (E_RNA) where: Base-Base interactions energy: -139.491 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.774 local terms energy: -161.505354 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -1.882 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -875.503962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.503962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.503962 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -258.327 Base-Backbone interact. energy: -2.460 local terms energy: -271.531036 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -69.584 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -862.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.440432 (E_RNA) where: Base-Base interactions energy: -604.940 where: short stacking energy: -243.620 Base-Backbone interact. energy: -2.499 local terms energy: -255.001657 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -839.662853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.662853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.662853 (E_RNA) where: Base-Base interactions energy: -584.914 where: short stacking energy: -241.495 Base-Backbone interact. energy: 0.636 local terms energy: -255.385606 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -70.200 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -757.303536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.303536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.303536 (E_RNA) where: Base-Base interactions energy: -510.223 where: short stacking energy: -223.449 Base-Backbone interact. energy: -0.544 local terms energy: -246.535695 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -58.701 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -704.156859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.156859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.156859 (E_RNA) where: Base-Base interactions energy: -458.616 where: short stacking energy: -215.538 Base-Backbone interact. energy: -1.679 local terms energy: -243.861898 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -645.250870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.250870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.250870 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -180.857 Base-Backbone interact. energy: 1.152 local terms energy: -203.273274 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.219 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -592.839194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839194 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -170.729 Base-Backbone interact. energy: 0.108 local terms energy: -200.463011 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -41.643 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: 89 Temperature: 1.250000 Total energy: -517.044774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044774 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -176.131 Base-Backbone interact. energy: 1.599 local terms energy: -179.412614 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -33.698 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -231.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.736332 (E_RNA) where: Base-Base interactions energy: -103.732 where: short stacking energy: -71.153 Base-Backbone interact. energy: -1.388 local terms energy: -126.616534 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 3.488 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -303.705993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705993 (E_RNA) where: Base-Base interactions energy: -146.560 where: short stacking energy: -81.697 Base-Backbone interact. energy: 0.357 local terms energy: -157.503076 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -22.349 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -881.244195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.244195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.244195 (E_RNA) where: Base-Base interactions energy: -613.055 where: short stacking energy: -262.131 Base-Backbone interact. energy: 0.865 local terms energy: -269.054198 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -76.178 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -840.504289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.504289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.504289 (E_RNA) where: Base-Base interactions energy: -568.280 where: short stacking energy: -243.265 Base-Backbone interact. energy: -2.517 local terms energy: -269.707211 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -66.406 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -839.665743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.665743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.665743 (E_RNA) where: Base-Base interactions energy: -580.051 where: short stacking energy: -237.084 Base-Backbone interact. energy: -0.082 local terms energy: -259.533521 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -742.196496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.196496 (E_RNA) where: Base-Base interactions energy: -503.705 where: short stacking energy: -218.286 Base-Backbone interact. energy: -0.787 local terms energy: -237.704214 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -688.231137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.231137 (E_RNA) where: Base-Base interactions energy: -486.386 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.605 local terms energy: -201.240472 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -680.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.533437 (E_RNA) where: Base-Base interactions energy: -453.679 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.213 local terms energy: -226.641091 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -54.403 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -622.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.820412 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -180.049 Base-Backbone interact. energy: 1.296 local terms energy: -204.536638 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -50.875 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: 90 Temperature: 1.250000 Total energy: -506.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.451187 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.860 local terms energy: -183.637901 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -20.989 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: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -274.943317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.943317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.943317 (E_RNA) where: Base-Base interactions energy: -133.490 where: short stacking energy: -80.047 Base-Backbone interact. energy: 1.615 local terms energy: -143.068272 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: 9.284 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -206.281176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.281176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.281176 (E_RNA) where: Base-Base interactions energy: -78.466 where: short stacking energy: -59.437 Base-Backbone interact. energy: -1.405 local terms energy: -126.410529 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: 9.882 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: 91 Temperature: 0.900000 Total energy: -886.369211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.369211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.369211 (E_RNA) where: Base-Base interactions energy: -610.199 where: short stacking energy: -255.536 Base-Backbone interact. energy: -1.582 local terms energy: -274.588797 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -76.716 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -834.845069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.845069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.845069 (E_RNA) where: Base-Base interactions energy: -581.200 where: short stacking energy: -244.963 Base-Backbone interact. energy: -1.993 local terms energy: -251.652858 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -67.822 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -818.966342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.966342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.966342 (E_RNA) where: Base-Base interactions energy: -562.961 where: short stacking energy: -232.992 Base-Backbone interact. energy: -1.064 local terms energy: -254.941438 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -62.040 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -742.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.763040 (E_RNA) where: Base-Base interactions energy: -509.988 where: short stacking energy: -204.871 Base-Backbone interact. energy: -1.210 local terms energy: -231.565050 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -685.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.015124 (E_RNA) where: Base-Base interactions energy: -474.494 where: short stacking energy: -184.801 Base-Backbone interact. energy: -2.319 local terms energy: -208.202257 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -41.126 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -692.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.874398 (E_RNA) where: Base-Base interactions energy: -480.006 where: short stacking energy: -228.963 Base-Backbone interact. energy: 0.556 local terms energy: -213.424128 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -57.573 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: 91 Temperature: 1.200000 Total energy: -663.280687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.280687 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -189.013 Base-Backbone interact. energy: -1.270 local terms energy: -237.014673 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -55.848 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -494.277761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.277761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277761 (E_RNA) where: Base-Base interactions energy: -313.862 where: short stacking energy: -153.937 Base-Backbone interact. energy: 0.487 local terms energy: -180.902916 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -33.898 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -295.058831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.058831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.058831 (E_RNA) where: Base-Base interactions energy: -150.553 where: short stacking energy: -91.073 Base-Backbone interact. energy: 0.788 local terms energy: -145.293625 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -7.392 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -236.612496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.612496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.612496 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -49.978 Base-Backbone interact. energy: -1.336 local terms energy: -154.453874 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: 6.606 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -909.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.423095 (E_RNA) where: Base-Base interactions energy: -636.517 where: short stacking energy: -274.059 Base-Backbone interact. energy: -0.801 local terms energy: -272.105130 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -76.734 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -836.554995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.554995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.554995 (E_RNA) where: Base-Base interactions energy: -571.642 where: short stacking energy: -238.846 Base-Backbone interact. energy: -1.451 local terms energy: -263.461970 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -63.182 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -815.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.985046 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.750 local terms energy: -264.758954 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -753.155866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.155866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.155866 (E_RNA) where: Base-Base interactions energy: -516.944 where: short stacking energy: -228.740 Base-Backbone interact. energy: -0.401 local terms energy: -235.810975 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -692.914137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.914137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.914137 (E_RNA) where: Base-Base interactions energy: -479.474 where: short stacking energy: -224.524 Base-Backbone interact. energy: -2.529 local terms energy: -210.910880 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -673.980507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.980507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.980507 (E_RNA) where: Base-Base interactions energy: -464.547 where: short stacking energy: -180.322 Base-Backbone interact. energy: -1.346 local terms energy: -208.087115 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -656.542493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.542493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.542493 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -203.007 Base-Backbone interact. energy: -0.154 local terms energy: -215.487751 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -57.714 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -492.807399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807399 (E_RNA) where: Base-Base interactions energy: -306.144 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.737 local terms energy: -185.925987 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -31.675 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -296.939064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.939064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.939064 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -79.769 Base-Backbone interact. energy: 3.708 local terms energy: -150.481271 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: 3.472 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -210.340738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.340738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.340738 (E_RNA) where: Base-Base interactions energy: -71.945 where: short stacking energy: -61.660 Base-Backbone interact. energy: 3.437 local terms energy: -141.833259 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: 11.515 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: 93 Temperature: 0.900000 Total energy: -879.672083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.672083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.672083 (E_RNA) where: Base-Base interactions energy: -594.540 where: short stacking energy: -259.264 Base-Backbone interact. energy: -0.023 local terms energy: -285.109096 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -41.979 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -819.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.408555 (E_RNA) where: Base-Base interactions energy: -550.824 where: short stacking energy: -215.288 Base-Backbone interact. energy: -1.952 local terms energy: -266.632717 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -62.328 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -842.222673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.222673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.222673 (E_RNA) where: Base-Base interactions energy: -584.871 where: short stacking energy: -252.907 Base-Backbone interact. energy: -2.801 local terms energy: -254.550916 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -725.514593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.514593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.514593 (E_RNA) where: Base-Base interactions energy: -475.441 where: short stacking energy: -231.765 Base-Backbone interact. energy: 0.493 local terms energy: -250.566691 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -724.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.916227 (E_RNA) where: Base-Base interactions energy: -472.239 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.832 local terms energy: -251.844890 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -62.559 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -686.259548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.259548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.259548 (E_RNA) where: Base-Base interactions energy: -473.214 where: short stacking energy: -193.084 Base-Backbone interact. energy: 0.270 local terms energy: -213.315547 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -645.387538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.387538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.387538 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -186.553 Base-Backbone interact. energy: -1.280 local terms energy: -236.000589 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -509.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565171 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.858 local terms energy: -206.632640 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -36.858 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -325.602261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.602261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.602261 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -108.573 Base-Backbone interact. energy: 1.555 local terms energy: -150.035818 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -5.210 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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -220.904489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.904489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.904489 (E_RNA) where: Base-Base interactions energy: -80.020 where: short stacking energy: -62.263 Base-Backbone interact. energy: 1.990 local terms energy: -142.873874 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -2.827 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -872.137858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.137858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.137858 (E_RNA) where: Base-Base interactions energy: -589.099 where: short stacking energy: -238.946 Base-Backbone interact. energy: -0.846 local terms energy: -282.192906 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -73.735 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -833.285486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.285486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.285486 (E_RNA) where: Base-Base interactions energy: -558.720 where: short stacking energy: -233.228 Base-Backbone interact. energy: -2.206 local terms energy: -272.359285 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -70.050 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -855.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.291818 (E_RNA) where: Base-Base interactions energy: -592.280 where: short stacking energy: -251.118 Base-Backbone interact. energy: -1.093 local terms energy: -261.919381 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -37.015 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -740.329492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.329492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.329492 (E_RNA) where: Base-Base interactions energy: -485.544 where: short stacking energy: -223.735 Base-Backbone interact. energy: -1.396 local terms energy: -253.389245 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -716.721647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.721647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.721647 (E_RNA) where: Base-Base interactions energy: -499.384 where: short stacking energy: -218.986 Base-Backbone interact. energy: 0.094 local terms energy: -217.431547 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -55.920 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -630.411166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.411166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.411166 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.123 local terms energy: -219.739085 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -43.292 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -666.567548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.567548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.567548 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -194.755 Base-Backbone interact. energy: -1.125 local terms energy: -220.190797 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.483 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -512.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535159 (E_RNA) where: Base-Base interactions energy: -319.626 where: short stacking energy: -147.424 Base-Backbone interact. energy: 0.864 local terms energy: -193.773043 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -36.655 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -351.498747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.498747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498747 (E_RNA) where: Base-Base interactions energy: -191.368 where: short stacking energy: -95.367 Base-Backbone interact. energy: -1.766 local terms energy: -158.364786 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -18.069 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -232.774752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.774752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774752 (E_RNA) where: Base-Base interactions energy: -94.415 where: short stacking energy: -67.537 Base-Backbone interact. energy: -1.157 local terms energy: -137.202961 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -870.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.546968 (E_RNA) where: Base-Base interactions energy: -605.618 where: short stacking energy: -262.236 Base-Backbone interact. energy: -1.335 local terms energy: -263.594158 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -28.982 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -863.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.713278 (E_RNA) where: Base-Base interactions energy: -607.851 where: short stacking energy: -244.522 Base-Backbone interact. energy: 1.075 local terms energy: -256.936987 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -843.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.159279 (E_RNA) where: Base-Base interactions energy: -588.163 where: short stacking energy: -241.542 Base-Backbone interact. energy: -0.937 local terms energy: -254.058877 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -63.368 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -748.026067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.026067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.026067 (E_RNA) where: Base-Base interactions energy: -511.221 where: short stacking energy: -227.039 Base-Backbone interact. energy: -1.131 local terms energy: -235.674468 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -67.878 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -728.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.366936 (E_RNA) where: Base-Base interactions energy: -487.207 where: short stacking energy: -210.887 Base-Backbone interact. energy: 1.628 local terms energy: -242.788450 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -61.362 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -643.687348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.687348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.687348 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -186.001 Base-Backbone interact. energy: 1.349 local terms energy: -221.109817 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -44.690 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -644.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257851 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.592 local terms energy: -216.183469 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.441 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -512.835999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835999 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -152.886 Base-Backbone interact. energy: 0.399 local terms energy: -184.674657 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -34.172 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -318.780284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780284 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -98.053 Base-Backbone interact. energy: 0.138 local terms energy: -144.216653 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -5.201 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -268.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791840 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -73.761 Base-Backbone interact. energy: -2.281 local terms energy: -141.935812 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: 12.030 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -884.524001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.524001 (E_RNA) where: Base-Base interactions energy: -627.348 where: short stacking energy: -247.539 Base-Backbone interact. energy: -2.037 local terms energy: -255.138863 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -857.211097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.211097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.211097 (E_RNA) where: Base-Base interactions energy: -601.897 where: short stacking energy: -246.608 Base-Backbone interact. energy: -0.898 local terms energy: -254.416813 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -66.480 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -831.964516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.964516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.964516 (E_RNA) where: Base-Base interactions energy: -576.638 where: short stacking energy: -223.376 Base-Backbone interact. energy: -0.091 local terms energy: -255.235941 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -67.185 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -765.076254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.076254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.076254 (E_RNA) where: Base-Base interactions energy: -507.813 where: short stacking energy: -240.073 Base-Backbone interact. energy: -1.226 local terms energy: -256.036855 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -34.751 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -734.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.874387 (E_RNA) where: Base-Base interactions energy: -513.884 where: short stacking energy: -213.588 Base-Backbone interact. energy: 0.415 local terms energy: -221.405379 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -25.704 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -620.685830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.685830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.685830 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -163.749 Base-Backbone interact. energy: 2.524 local terms energy: -213.103673 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -44.993 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -641.017213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.017213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.017213 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -184.726 Base-Backbone interact. energy: -2.465 local terms energy: -201.418733 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -43.879 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -509.111076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.111076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.111076 (E_RNA) where: Base-Base interactions energy: -303.555 where: short stacking energy: -148.540 Base-Backbone interact. energy: -1.370 local terms energy: -204.186105 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -38.550 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -342.106881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.106881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.106881 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -87.942 Base-Backbone interact. energy: 0.662 local terms energy: -163.348329 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: 0.541 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -311.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.967736 (E_RNA) where: Base-Base interactions energy: -150.615 where: short stacking energy: -82.999 Base-Backbone interact. energy: 0.975 local terms energy: -162.327590 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: 4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -909.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.619473 (E_RNA) where: Base-Base interactions energy: -619.591 where: short stacking energy: -257.118 Base-Backbone interact. energy: -0.902 local terms energy: -289.126582 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -74.371 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -838.522552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.522552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.522552 (E_RNA) where: Base-Base interactions energy: -587.415 where: short stacking energy: -231.984 Base-Backbone interact. energy: -0.144 local terms energy: -250.963884 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -73.028 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -832.444725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.444725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.444725 (E_RNA) where: Base-Base interactions energy: -567.767 where: short stacking energy: -237.718 Base-Backbone interact. energy: -0.372 local terms energy: -264.305350 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -75.641 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -787.036315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.036315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.036315 (E_RNA) where: Base-Base interactions energy: -528.239 where: short stacking energy: -236.947 Base-Backbone interact. energy: 0.928 local terms energy: -259.725683 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -717.272338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.272338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.272338 (E_RNA) where: Base-Base interactions energy: -478.843 where: short stacking energy: -206.806 Base-Backbone interact. energy: -1.643 local terms energy: -236.785553 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -58.530 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -657.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.472978 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -182.581 Base-Backbone interact. energy: -0.523 local terms energy: -216.121265 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.162 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -593.697176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697176 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -161.695 Base-Backbone interact. energy: -1.949 local terms energy: -200.749190 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -32.074 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -490.027185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.027185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027185 (E_RNA) where: Base-Base interactions energy: -274.421 where: short stacking energy: -131.336 Base-Backbone interact. energy: -2.068 local terms energy: -213.537959 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -27.038 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -340.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474981 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -86.663 Base-Backbone interact. energy: -2.044 local terms energy: -144.990221 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -268.561285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561285 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -83.161 Base-Backbone interact. energy: 0.758 local terms energy: -103.411698 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 14.690 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -893.226076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.226076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.226076 (E_RNA) where: Base-Base interactions energy: -622.342 where: short stacking energy: -255.000 Base-Backbone interact. energy: 1.943 local terms energy: -272.827336 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -36.712 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -850.997500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.997500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.997500 (E_RNA) where: Base-Base interactions energy: -587.508 where: short stacking energy: -240.583 Base-Backbone interact. energy: -0.045 local terms energy: -263.444040 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -76.575 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -846.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.189514 (E_RNA) where: Base-Base interactions energy: -589.869 where: short stacking energy: -258.270 Base-Backbone interact. energy: -1.062 local terms energy: -255.258903 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -786.088603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.088603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.088603 (E_RNA) where: Base-Base interactions energy: -530.536 where: short stacking energy: -231.087 Base-Backbone interact. energy: -0.905 local terms energy: -254.647594 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -731.930831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.930831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.930831 (E_RNA) where: Base-Base interactions energy: -496.672 where: short stacking energy: -218.078 Base-Backbone interact. energy: -1.192 local terms energy: -234.066714 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -60.565 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -680.444833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.444833 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -194.060 Base-Backbone interact. energy: 1.143 local terms energy: -243.717394 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -64.561 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -605.064144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064144 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -178.815 Base-Backbone interact. energy: -0.775 local terms energy: -203.314369 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -41.118 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -447.979898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.979898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.979898 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.856 local terms energy: -182.521810 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -37.236 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -358.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828504 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -94.871 Base-Backbone interact. energy: 0.904 local terms energy: -169.234387 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -292.190928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.190928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.190928 (E_RNA) where: Base-Base interactions energy: -145.223 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.024 local terms energy: -146.944409 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -5.328 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -899.417293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.417293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.417293 (E_RNA) where: Base-Base interactions energy: -621.126 where: short stacking energy: -258.165 Base-Backbone interact. energy: -0.371 local terms energy: -277.920614 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -70.329 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -850.860878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.860878 (E_RNA) where: Base-Base interactions energy: -594.352 where: short stacking energy: -244.918 Base-Backbone interact. energy: 0.812 local terms energy: -257.320858 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -73.631 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -840.935459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.935459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.935459 (E_RNA) where: Base-Base interactions energy: -562.449 where: short stacking energy: -248.461 Base-Backbone interact. energy: -0.492 local terms energy: -277.994391 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -792.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.193290 (E_RNA) where: Base-Base interactions energy: -524.410 where: short stacking energy: -236.828 Base-Backbone interact. energy: -1.097 local terms energy: -266.685388 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -72.194 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -693.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.729921 (E_RNA) where: Base-Base interactions energy: -471.636 where: short stacking energy: -207.060 Base-Backbone interact. energy: 0.185 local terms energy: -222.279623 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -50.910 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -658.783237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.783237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.783237 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.568 local terms energy: -219.060987 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -60.006 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -626.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.929107 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -165.658 Base-Backbone interact. energy: 1.035 local terms energy: -209.488129 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -27.840 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -434.960123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.960123 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -123.802 Base-Backbone interact. energy: 0.617 local terms energy: -169.693756 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -11.636 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -349.824780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824780 (E_RNA) where: Base-Base interactions energy: -178.819 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.060 local terms energy: -170.945862 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -15.975 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -320.663189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663189 (E_RNA) where: Base-Base interactions energy: -190.081 where: short stacking energy: -96.981 Base-Backbone interact. energy: -1.797 local terms energy: -128.785559 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -1.130 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -890.633149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.633149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.633149 (E_RNA) where: Base-Base interactions energy: -615.744 where: short stacking energy: -249.984 Base-Backbone interact. energy: -3.009 local terms energy: -271.880904 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -76.365 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -834.612907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.612907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.612907 (E_RNA) where: Base-Base interactions energy: -565.595 where: short stacking energy: -241.688 Base-Backbone interact. energy: -2.037 local terms energy: -266.980648 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -70.469 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -806.865349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.865349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.865349 (E_RNA) where: Base-Base interactions energy: -547.963 where: short stacking energy: -260.839 Base-Backbone interact. energy: -1.038 local terms energy: -257.863727 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -73.333 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -825.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.140157 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -240.345 Base-Backbone interact. energy: -1.705 local terms energy: -263.795325 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -74.716 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -721.062147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.062147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062147 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -210.723 Base-Backbone interact. energy: -0.731 local terms energy: -218.124452 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -685.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.220469 (E_RNA) where: Base-Base interactions energy: -465.066 where: short stacking energy: -209.376 Base-Backbone interact. energy: -0.713 local terms energy: -219.440958 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -56.601 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -598.254129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254129 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -185.652 Base-Backbone interact. energy: -0.363 local terms energy: -214.434307 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -403.852378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.852378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.852378 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.049 local terms energy: -182.368031 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -24.805 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -383.565766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565766 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -106.604 Base-Backbone interact. energy: -2.049 local terms energy: -157.967229 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -6.511 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: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -354.918925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.918925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.918925 (E_RNA) where: Base-Base interactions energy: -217.738 where: short stacking energy: -102.096 Base-Backbone interact. energy: 2.595 local terms energy: -139.775246 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -893.118081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.118081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.118081 (E_RNA) where: Base-Base interactions energy: -613.586 where: short stacking energy: -251.447 Base-Backbone interact. energy: -0.976 local terms energy: -278.556311 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -66.053 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -866.620560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.620560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.620560 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -244.691 Base-Backbone interact. energy: -0.801 local terms energy: -252.513193 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -73.089 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -797.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.742442 (E_RNA) where: Base-Base interactions energy: -546.188 where: short stacking energy: -236.840 Base-Backbone interact. energy: -0.388 local terms energy: -251.166486 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -834.751482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.751482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.751482 (E_RNA) where: Base-Base interactions energy: -588.639 where: short stacking energy: -243.761 Base-Backbone interact. energy: -1.279 local terms energy: -244.832678 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -74.944 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -709.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.628111 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -198.096 Base-Backbone interact. energy: -0.529 local terms energy: -224.332149 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -48.200 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -718.143980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.143980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.143980 (E_RNA) where: Base-Base interactions energy: -480.030 where: short stacking energy: -211.137 Base-Backbone interact. energy: -0.649 local terms energy: -237.464046 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -587.034295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034295 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -171.790 Base-Backbone interact. energy: 4.956 local terms energy: -221.052818 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -436.916309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.916309 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.967 local terms energy: -174.655545 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -27.773 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: 101 Temperature: 1.300000 Total energy: -373.847128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847128 (E_RNA) where: Base-Base interactions energy: -187.658 where: short stacking energy: -98.667 Base-Backbone interact. energy: -1.425 local terms energy: -184.764525 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -18.216 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -287.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.611000 (E_RNA) where: Base-Base interactions energy: -139.343 where: short stacking energy: -74.607 Base-Backbone interact. energy: -2.251 local terms energy: -146.017863 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -0.242 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -895.888600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.888600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.888600 (E_RNA) where: Base-Base interactions energy: -612.529 where: short stacking energy: -246.714 Base-Backbone interact. energy: -1.873 local terms energy: -281.486895 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -39.882 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -862.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.326592 (E_RNA) where: Base-Base interactions energy: -593.856 where: short stacking energy: -232.645 Base-Backbone interact. energy: -0.597 local terms energy: -267.873250 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -65.520 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -834.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.640645 (E_RNA) where: Base-Base interactions energy: -572.966 where: short stacking energy: -242.915 Base-Backbone interact. energy: 1.714 local terms energy: -263.388676 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -77.236 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -749.276709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.276709 (E_RNA) where: Base-Base interactions energy: -506.202 where: short stacking energy: -221.503 Base-Backbone interact. energy: -1.986 local terms energy: -241.088648 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -720.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.128575 (E_RNA) where: Base-Base interactions energy: -482.600 where: short stacking energy: -208.753 Base-Backbone interact. energy: 1.357 local terms energy: -238.885781 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -58.824 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: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -699.001595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.001595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.001595 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -203.898 Base-Backbone interact. energy: 1.731 local terms energy: -220.563750 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -51.652 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -560.007747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.007747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007747 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -165.465 Base-Backbone interact. energy: -1.257 local terms energy: -197.206074 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -27.074 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -415.715154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.715154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715154 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.374 local terms energy: -182.465632 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -22.111 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -352.888054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888054 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -99.067 Base-Backbone interact. energy: 1.517 local terms energy: -177.162646 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -21.105 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -315.376833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.376833 (E_RNA) where: Base-Base interactions energy: -175.055 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.061 local terms energy: -140.260917 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -899.672768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.672768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.672768 (E_RNA) where: Base-Base interactions energy: -617.145 where: short stacking energy: -246.234 Base-Backbone interact. energy: -2.399 local terms energy: -280.128715 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -68.015 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -863.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.881760 (E_RNA) where: Base-Base interactions energy: -587.720 where: short stacking energy: -245.939 Base-Backbone interact. energy: 1.410 local terms energy: -277.572314 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -72.443 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -820.229276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.229276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.229276 (E_RNA) where: Base-Base interactions energy: -561.933 where: short stacking energy: -243.372 Base-Backbone interact. energy: -1.721 local terms energy: -256.575450 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -45.264 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -728.324157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.324157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.324157 (E_RNA) where: Base-Base interactions energy: -476.788 where: short stacking energy: -225.263 Base-Backbone interact. energy: -1.176 local terms energy: -250.359716 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -65.454 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -750.220835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.220835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.220835 (E_RNA) where: Base-Base interactions energy: -496.719 where: short stacking energy: -230.682 Base-Backbone interact. energy: -0.378 local terms energy: -253.124393 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -36.409 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -713.801641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.801641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.801641 (E_RNA) where: Base-Base interactions energy: -481.034 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.548 local terms energy: -232.220314 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -615.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168509 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -183.099 Base-Backbone interact. energy: 2.774 local terms energy: -200.004744 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.879 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -494.102459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.102459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.102459 (E_RNA) where: Base-Base interactions energy: -318.432 where: short stacking energy: -148.768 Base-Backbone interact. energy: 0.382 local terms energy: -176.051823 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -384.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.734552 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -114.188 Base-Backbone interact. energy: 0.640 local terms energy: -178.897446 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -21.797 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -309.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886850 (E_RNA) where: Base-Base interactions energy: -151.904 where: short stacking energy: -74.313 Base-Backbone interact. energy: 1.389 local terms energy: -159.371879 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -5.461 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -906.452688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.452688 (E_RNA) where: Base-Base interactions energy: -621.321 where: short stacking energy: -255.740 Base-Backbone interact. energy: -1.876 local terms energy: -283.255324 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -76.010 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -870.645753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.645753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.645753 (E_RNA) where: Base-Base interactions energy: -600.760 where: short stacking energy: -248.382 Base-Backbone interact. energy: -0.294 local terms energy: -269.591698 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -41.312 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -844.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.883057 (E_RNA) where: Base-Base interactions energy: -589.552 where: short stacking energy: -244.545 Base-Backbone interact. energy: -0.254 local terms energy: -255.077141 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -779.258656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.258656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.258656 (E_RNA) where: Base-Base interactions energy: -522.360 where: short stacking energy: -217.807 Base-Backbone interact. energy: -3.695 local terms energy: -253.203770 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -67.015 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -736.317606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.317606 (E_RNA) where: Base-Base interactions energy: -499.104 where: short stacking energy: -208.979 Base-Backbone interact. energy: 0.125 local terms energy: -237.338739 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -738.375040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375040 (E_RNA) where: Base-Base interactions energy: -493.134 where: short stacking energy: -213.711 Base-Backbone interact. energy: -0.351 local terms energy: -244.889583 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -607.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889030 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -182.026 Base-Backbone interact. energy: -0.243 local terms energy: -204.425882 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -471.121037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.121037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121037 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -130.750 Base-Backbone interact. energy: -1.424 local terms energy: -186.658665 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -24.249 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -323.236327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.236327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.236327 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -103.613 Base-Backbone interact. energy: 1.010 local terms energy: -165.651696 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -5.321 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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -282.120404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.120404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.120404 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -73.092 Base-Backbone interact. energy: 0.739 local terms energy: -168.361239 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -10.670 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -903.571885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.571885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.571885 (E_RNA) where: Base-Base interactions energy: -630.625 where: short stacking energy: -269.713 Base-Backbone interact. energy: -1.889 local terms energy: -271.057562 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -79.104 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -856.721563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.721563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.721563 (E_RNA) where: Base-Base interactions energy: -588.903 where: short stacking energy: -247.432 Base-Backbone interact. energy: 0.841 local terms energy: -268.659795 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -74.020 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -848.254678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.254678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.254678 (E_RNA) where: Base-Base interactions energy: -576.174 where: short stacking energy: -248.151 Base-Backbone interact. energy: -0.543 local terms energy: -271.537711 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -78.003 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -740.673095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.673095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.673095 (E_RNA) where: Base-Base interactions energy: -510.838 where: short stacking energy: -207.258 Base-Backbone interact. energy: -2.822 local terms energy: -227.013019 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -57.236 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -739.280581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.280581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.280581 (E_RNA) where: Base-Base interactions energy: -505.108 where: short stacking energy: -208.993 Base-Backbone interact. energy: -0.368 local terms energy: -233.805267 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -57.339 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -697.775744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.775744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.775744 (E_RNA) where: Base-Base interactions energy: -477.532 where: short stacking energy: -198.161 Base-Backbone interact. energy: -1.092 local terms energy: -219.151333 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -567.191962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191962 (E_RNA) where: Base-Base interactions energy: -371.404 where: short stacking energy: -150.302 Base-Backbone interact. energy: -3.524 local terms energy: -192.263959 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -28.061 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -442.220372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.220372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.220372 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -134.535 Base-Backbone interact. energy: 0.133 local terms energy: -189.460262 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -22.161 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -307.772025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.772025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.772025 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.682 local terms energy: -165.427159 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -7.934 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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -259.221777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.221777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.221777 (E_RNA) where: Base-Base interactions energy: -120.410 where: short stacking energy: -79.271 Base-Backbone interact. energy: 3.543 local terms energy: -142.353928 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -5.841 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -901.867745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.867745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.867745 (E_RNA) where: Base-Base interactions energy: -619.995 where: short stacking energy: -250.537 Base-Backbone interact. energy: -1.808 local terms energy: -280.065096 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -45.086 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -862.724302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.724302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.724302 (E_RNA) where: Base-Base interactions energy: -590.397 where: short stacking energy: -251.999 Base-Backbone interact. energy: -0.002 local terms energy: -272.325264 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -39.628 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -838.499837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.499837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.499837 (E_RNA) where: Base-Base interactions energy: -568.993 where: short stacking energy: -230.970 Base-Backbone interact. energy: -0.385 local terms energy: -269.121545 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -70.882 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -754.198318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.198318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.198318 (E_RNA) where: Base-Base interactions energy: -526.512 where: short stacking energy: -216.093 Base-Backbone interact. energy: 1.873 local terms energy: -229.558852 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -60.813 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -722.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.331492 (E_RNA) where: Base-Base interactions energy: -486.437 where: short stacking energy: -195.529 Base-Backbone interact. energy: -0.003 local terms energy: -235.891591 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -52.846 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -723.322742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.322742 (E_RNA) where: Base-Base interactions energy: -494.088 where: short stacking energy: -204.943 Base-Backbone interact. energy: -1.120 local terms energy: -228.114356 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -55.880 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -535.413844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.413844 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -151.930 Base-Backbone interact. energy: -1.288 local terms energy: -188.788169 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -406.728802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.728802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728802 (E_RNA) where: Base-Base interactions energy: -248.035 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.720 local terms energy: -157.973434 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -15.059 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -354.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.947341 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -113.867 Base-Backbone interact. energy: 0.599 local terms energy: -167.203711 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -2.409 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -260.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.135068 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -83.607 Base-Backbone interact. energy: 1.748 local terms energy: -137.078176 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.234 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -905.334628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.334628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.334628 (E_RNA) where: Base-Base interactions energy: -633.029 where: short stacking energy: -263.500 Base-Backbone interact. energy: -1.215 local terms energy: -271.091216 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -43.420 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -882.814383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.814383 (E_RNA) where: Base-Base interactions energy: -600.731 where: short stacking energy: -259.998 Base-Backbone interact. energy: -1.402 local terms energy: -280.681143 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -80.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -850.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.105598 (E_RNA) where: Base-Base interactions energy: -592.750 where: short stacking energy: -235.619 Base-Backbone interact. energy: -2.104 local terms energy: -255.251605 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -70.839 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -753.396792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.396792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.396792 (E_RNA) where: Base-Base interactions energy: -520.847 where: short stacking energy: -219.780 Base-Backbone interact. energy: -0.888 local terms energy: -231.662218 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -56.427 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -731.061871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.061871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.061871 (E_RNA) where: Base-Base interactions energy: -478.434 where: short stacking energy: -209.372 Base-Backbone interact. energy: -1.761 local terms energy: -250.867183 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -684.843910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.843910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.843910 (E_RNA) where: Base-Base interactions energy: -466.933 where: short stacking energy: -219.505 Base-Backbone interact. energy: 0.718 local terms energy: -218.628889 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -49.863 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -572.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097052 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -153.877 Base-Backbone interact. energy: 0.763 local terms energy: -188.035389 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -37.473 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -372.118596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.118596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.118596 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -122.670 Base-Backbone interact. energy: 0.094 local terms energy: -164.176138 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -318.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.028001 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -93.050 Base-Backbone interact. energy: -2.725 local terms energy: -149.820386 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -1.215 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -221.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.706270 (E_RNA) where: Base-Base interactions energy: -81.348 where: short stacking energy: -70.965 Base-Backbone interact. energy: 2.040 local terms energy: -142.398693 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: 8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -911.924410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.924410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.924410 (E_RNA) where: Base-Base interactions energy: -636.594 where: short stacking energy: -270.219 Base-Backbone interact. energy: -1.901 local terms energy: -273.429068 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -69.933 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: 108 Temperature: 0.950000 Total energy: -864.476463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.476463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.476463 (E_RNA) where: Base-Base interactions energy: -600.909 where: short stacking energy: -263.841 Base-Backbone interact. energy: 0.149 local terms energy: -263.717009 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -67.273 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -871.118852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.118852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.118852 (E_RNA) where: Base-Base interactions energy: -606.108 where: short stacking energy: -244.356 Base-Backbone interact. energy: -0.969 local terms energy: -264.041422 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -74.022 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -777.158195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.158195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.158195 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -211.702 Base-Backbone interact. energy: 0.338 local terms energy: -256.525874 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -700.403031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.403031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.403031 (E_RNA) where: Base-Base interactions energy: -456.883 where: short stacking energy: -206.477 Base-Backbone interact. energy: 0.504 local terms energy: -244.024059 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -60.641 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -648.676362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.676362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.676362 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -180.494 Base-Backbone interact. energy: 0.217 local terms energy: -232.719955 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -538.454773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454773 (E_RNA) where: Base-Base interactions energy: -337.295 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.512 local terms energy: -200.647793 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -29.455 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -336.688898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.688898 (E_RNA) where: Base-Base interactions energy: -182.973 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.605 local terms energy: -153.110548 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -2.565 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -310.470554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.470554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.470554 (E_RNA) where: Base-Base interactions energy: -146.787 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.824 local terms energy: -162.858991 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -11.188 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -222.078624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.078624 (E_RNA) where: Base-Base interactions energy: -83.041 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.202 local terms energy: -138.835054 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: 17.411 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -916.900886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.900886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.900886 (E_RNA) where: Base-Base interactions energy: -632.990 where: short stacking energy: -266.060 Base-Backbone interact. energy: -1.725 local terms energy: -282.185580 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -860.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.939728 (E_RNA) where: Base-Base interactions energy: -599.834 where: short stacking energy: -256.788 Base-Backbone interact. energy: 0.043 local terms energy: -261.148609 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -72.237 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -864.781284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.781284 (E_RNA) where: Base-Base interactions energy: -603.455 where: short stacking energy: -254.995 Base-Backbone interact. energy: 0.328 local terms energy: -261.653834 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -770.937063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.937063 (E_RNA) where: Base-Base interactions energy: -529.553 where: short stacking energy: -224.250 Base-Backbone interact. energy: -0.131 local terms energy: -241.253192 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -63.345 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -694.340309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.340309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.340309 (E_RNA) where: Base-Base interactions energy: -450.995 where: short stacking energy: -194.393 Base-Backbone interact. energy: -1.003 local terms energy: -242.342826 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -656.165877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.165877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.165877 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.375 local terms energy: -218.022663 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -54.454 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -548.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781002 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -161.086 Base-Backbone interact. energy: 0.990 local terms energy: -203.890844 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -38.089 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -338.768009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.768009 (E_RNA) where: Base-Base interactions energy: -170.106 where: short stacking energy: -95.728 Base-Backbone interact. energy: 0.375 local terms energy: -169.037294 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -292.223968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.223968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.223968 (E_RNA) where: Base-Base interactions energy: -151.788 where: short stacking energy: -64.279 Base-Backbone interact. energy: 0.326 local terms energy: -140.761615 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: 11.908 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -226.803328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.803328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.803328 (E_RNA) where: Base-Base interactions energy: -89.259 where: short stacking energy: -67.148 Base-Backbone interact. energy: 1.348 local terms energy: -138.892205 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 3.302 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -901.793485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.793485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.793485 (E_RNA) where: Base-Base interactions energy: -624.128 where: short stacking energy: -268.071 Base-Backbone interact. energy: -1.725 local terms energy: -275.940456 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -75.332 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: 110 Temperature: 0.950000 Total energy: -872.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.478576 (E_RNA) where: Base-Base interactions energy: -597.618 where: short stacking energy: -263.479 Base-Backbone interact. energy: -2.854 local terms energy: -272.007143 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -75.234 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -847.451961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.451961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.451961 (E_RNA) where: Base-Base interactions energy: -597.525 where: short stacking energy: -258.776 Base-Backbone interact. energy: 3.976 local terms energy: -253.903613 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -758.796237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.796237 (E_RNA) where: Base-Base interactions energy: -501.090 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.869 local terms energy: -256.837039 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -58.026 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -727.902885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.902885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.902885 (E_RNA) where: Base-Base interactions energy: -476.465 where: short stacking energy: -218.507 Base-Backbone interact. energy: -1.265 local terms energy: -250.172506 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -67.392 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -682.812388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.812388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.812388 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -201.948 Base-Backbone interact. energy: 0.585 local terms energy: -222.147893 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -58.215 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -499.841151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.841151 (E_RNA) where: Base-Base interactions energy: -311.537 where: short stacking energy: -138.869 Base-Backbone interact. energy: 0.106 local terms energy: -188.410756 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -333.029360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029360 (E_RNA) where: Base-Base interactions energy: -164.658 where: short stacking energy: -106.050 Base-Backbone interact. energy: 1.905 local terms energy: -170.276186 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -334.856344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856344 (E_RNA) where: Base-Base interactions energy: -186.881 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.083 local terms energy: -147.891791 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -9.827 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -236.356778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.356778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.356778 (E_RNA) where: Base-Base interactions energy: -85.099 where: short stacking energy: -79.832 Base-Backbone interact. energy: -1.349 local terms energy: -149.908813 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -2.892 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -903.528750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.528750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.528750 (E_RNA) where: Base-Base interactions energy: -635.004 where: short stacking energy: -261.701 Base-Backbone interact. energy: 0.219 local terms energy: -268.743672 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -886.114077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.114077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.114077 (E_RNA) where: Base-Base interactions energy: -618.806 where: short stacking energy: -257.598 Base-Backbone interact. energy: -1.990 local terms energy: -265.318835 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -43.121 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -840.418101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.418101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.418101 (E_RNA) where: Base-Base interactions energy: -597.659 where: short stacking energy: -239.072 Base-Backbone interact. energy: 0.996 local terms energy: -243.754997 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -65.456 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -746.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.513372 (E_RNA) where: Base-Base interactions energy: -514.637 where: short stacking energy: -213.032 Base-Backbone interact. energy: -1.412 local terms energy: -230.464454 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -63.295 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -754.308960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.308960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.308960 (E_RNA) where: Base-Base interactions energy: -504.556 where: short stacking energy: -217.684 Base-Backbone interact. energy: -1.530 local terms energy: -248.223046 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -658.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.418530 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -188.157 Base-Backbone interact. energy: -1.865 local terms energy: -226.535467 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -50.779 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -520.330721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.330721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330721 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.617 local terms energy: -192.492126 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -397.618487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.618487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618487 (E_RNA) where: Base-Base interactions energy: -221.774 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.873 local terms energy: -174.970938 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -13.285 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -303.390650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.390650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.390650 (E_RNA) where: Base-Base interactions energy: -149.145 where: short stacking energy: -87.130 Base-Backbone interact. energy: -1.388 local terms energy: -152.857913 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -7.777 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -237.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.026113 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -62.860 Base-Backbone interact. energy: -1.154 local terms energy: -169.461107 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -3.848 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: 112 Temperature: 0.900000 Total energy: -903.596544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.596544 (E_RNA) where: Base-Base interactions energy: -617.354 where: short stacking energy: -262.473 Base-Backbone interact. energy: -1.515 local terms energy: -284.726844 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -82.052 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -876.731966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.731966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.731966 (E_RNA) where: Base-Base interactions energy: -610.109 where: short stacking energy: -255.229 Base-Backbone interact. energy: -0.089 local terms energy: -266.533709 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -69.945 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -835.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.434487 (E_RNA) where: Base-Base interactions energy: -594.150 where: short stacking energy: -233.346 Base-Backbone interact. energy: 0.481 local terms energy: -241.765969 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -763.271250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.271250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.271250 (E_RNA) where: Base-Base interactions energy: -521.266 where: short stacking energy: -209.859 Base-Backbone interact. energy: -1.890 local terms energy: -240.114979 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -57.941 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -746.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.614411 (E_RNA) where: Base-Base interactions energy: -527.025 where: short stacking energy: -222.955 Base-Backbone interact. energy: -1.478 local terms energy: -218.111131 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -35.783 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -694.126572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.126572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.126572 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -191.212 Base-Backbone interact. energy: -1.062 local terms energy: -238.014463 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -541.210263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.210263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210263 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.305 local terms energy: -197.226427 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -32.614 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -396.040165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.040165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.040165 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -122.043 Base-Backbone interact. energy: 1.882 local terms energy: -162.276817 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -18.445 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -329.869492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.869492 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.451 local terms energy: -153.938916 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -230.591946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.591946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591946 (E_RNA) where: Base-Base interactions energy: -98.470 where: short stacking energy: -71.111 Base-Backbone interact. energy: 4.017 local terms energy: -136.138704 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: 1.721 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -895.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.049490 (E_RNA) where: Base-Base interactions energy: -626.800 where: short stacking energy: -260.733 Base-Backbone interact. energy: -0.420 local terms energy: -267.829020 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -73.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -859.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.777357 (E_RNA) where: Base-Base interactions energy: -595.176 where: short stacking energy: -262.792 Base-Backbone interact. energy: -0.090 local terms energy: -264.511720 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -841.693670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.693670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.693670 (E_RNA) where: Base-Base interactions energy: -590.817 where: short stacking energy: -230.025 Base-Backbone interact. energy: -1.427 local terms energy: -249.449598 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -746.438478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438478 (E_RNA) where: Base-Base interactions energy: -504.023 where: short stacking energy: -197.862 Base-Backbone interact. energy: -3.323 local terms energy: -239.091609 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -58.273 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -757.347696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.347696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.347696 (E_RNA) where: Base-Base interactions energy: -498.752 where: short stacking energy: -222.169 Base-Backbone interact. energy: -0.872 local terms energy: -257.723634 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -69.402 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -686.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.077646 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -201.229 Base-Backbone interact. energy: -2.272 local terms energy: -232.568741 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -58.100 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -558.275563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.275563 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.985 local terms energy: -194.866392 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -374.699312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.699312 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -111.034 Base-Backbone interact. energy: -2.283 local terms energy: -172.094291 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -403.342995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.342995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342995 (E_RNA) where: Base-Base interactions energy: -234.444 where: short stacking energy: -114.140 Base-Backbone interact. energy: -1.423 local terms energy: -167.475553 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -15.112 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -230.848883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848883 (E_RNA) where: Base-Base interactions energy: -74.133 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.685 local terms energy: -156.030710 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -4.455 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -897.358159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.358159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.358159 (E_RNA) where: Base-Base interactions energy: -625.291 where: short stacking energy: -256.105 Base-Backbone interact. energy: -0.892 local terms energy: -271.175622 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -71.667 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -858.968258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.968258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.968258 (E_RNA) where: Base-Base interactions energy: -596.669 where: short stacking energy: -256.638 Base-Backbone interact. energy: -0.538 local terms energy: -261.761314 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -837.681831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.681831 (E_RNA) where: Base-Base interactions energy: -564.717 where: short stacking energy: -225.944 Base-Backbone interact. energy: -2.003 local terms energy: -270.962166 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -71.071 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -754.522502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.522502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.522502 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -199.379 Base-Backbone interact. energy: -1.512 local terms energy: -234.364591 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -58.669 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -745.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.125180 (E_RNA) where: Base-Base interactions energy: -516.766 where: short stacking energy: -210.676 Base-Backbone interact. energy: -1.097 local terms energy: -227.261320 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -62.949 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -771.831581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.831581 (E_RNA) where: Base-Base interactions energy: -533.617 where: short stacking energy: -233.084 Base-Backbone interact. energy: -0.556 local terms energy: -237.658167 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -73.796 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: 114 Temperature: 1.200000 Total energy: -541.016192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016192 (E_RNA) where: Base-Base interactions energy: -326.625 where: short stacking energy: -150.633 Base-Backbone interact. energy: -1.519 local terms energy: -212.872113 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -27.265 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -394.240659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.240659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.240659 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.505 local terms energy: -184.930063 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -25.530 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -408.035910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.035910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.035910 (E_RNA) where: Base-Base interactions energy: -236.252 where: short stacking energy: -116.669 Base-Backbone interact. energy: -1.194 local terms energy: -170.590552 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -240.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.634693 (E_RNA) where: Base-Base interactions energy: -87.217 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.323 local terms energy: -153.094418 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -6.712 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -895.372089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.372089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.372089 (E_RNA) where: Base-Base interactions energy: -606.720 where: short stacking energy: -268.515 Base-Backbone interact. energy: -2.270 local terms energy: -286.381823 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -79.350 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -869.556615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.556615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.556615 (E_RNA) where: Base-Base interactions energy: -604.864 where: short stacking energy: -256.656 Base-Backbone interact. energy: 1.655 local terms energy: -266.348334 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -66.840 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -819.910509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.910509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.910509 (E_RNA) where: Base-Base interactions energy: -553.418 where: short stacking energy: -234.484 Base-Backbone interact. energy: -0.267 local terms energy: -266.225604 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -70.541 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -769.579346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.579346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.579346 (E_RNA) where: Base-Base interactions energy: -513.950 where: short stacking energy: -213.996 Base-Backbone interact. energy: -1.454 local terms energy: -254.175234 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -60.765 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -729.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.996981 (E_RNA) where: Base-Base interactions energy: -487.775 where: short stacking energy: -222.622 Base-Backbone interact. energy: -0.187 local terms energy: -242.035712 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -64.336 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -728.733450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.733450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.733450 (E_RNA) where: Base-Base interactions energy: -488.861 where: short stacking energy: -218.566 Base-Backbone interact. energy: -1.941 local terms energy: -237.931607 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -533.719286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719286 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.730 local terms energy: -182.793073 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -34.061 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -414.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.847601 (E_RNA) where: Base-Base interactions energy: -236.650 where: short stacking energy: -104.147 Base-Backbone interact. energy: -2.390 local terms energy: -175.807076 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -13.134 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -397.411974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.411974 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -126.005 Base-Backbone interact. energy: -1.651 local terms energy: -190.469842 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -231.231765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.231765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.231765 (E_RNA) where: Base-Base interactions energy: -84.964 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.759 local terms energy: -145.508684 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: 8.761 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -903.211938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.211938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.211938 (E_RNA) where: Base-Base interactions energy: -630.914 where: short stacking energy: -256.765 Base-Backbone interact. energy: -0.830 local terms energy: -271.467948 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -869.647662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.647662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.647662 (E_RNA) where: Base-Base interactions energy: -601.018 where: short stacking energy: -258.188 Base-Backbone interact. energy: -0.635 local terms energy: -267.995188 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -74.095 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -815.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.600561 (E_RNA) where: Base-Base interactions energy: -536.578 where: short stacking energy: -239.351 Base-Backbone interact. energy: -0.454 local terms energy: -278.568561 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -75.837 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -758.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.116933 (E_RNA) where: Base-Base interactions energy: -492.831 where: short stacking energy: -208.322 Base-Backbone interact. energy: -0.906 local terms energy: -264.379729 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -68.647 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -737.073678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.073678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.073678 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.268 local terms energy: -247.135555 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -732.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.247585 (E_RNA) where: Base-Base interactions energy: -489.747 where: short stacking energy: -208.394 Base-Backbone interact. energy: -0.557 local terms energy: -241.944059 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -68.079 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -557.684817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684817 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.492 local terms energy: -199.791084 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -39.975 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -494.414617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414617 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -138.541 Base-Backbone interact. energy: 1.756 local terms energy: -187.972413 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -29.402 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -371.929671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.929671 (E_RNA) where: Base-Base interactions energy: -202.245 where: short stacking energy: -112.892 Base-Backbone interact. energy: 3.944 local terms energy: -173.629249 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -20.704 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -223.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.149245 (E_RNA) where: Base-Base interactions energy: -69.879 where: short stacking energy: -64.572 Base-Backbone interact. energy: -1.282 local terms energy: -151.987827 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -896.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.366895 (E_RNA) where: Base-Base interactions energy: -619.206 where: short stacking energy: -265.480 Base-Backbone interact. energy: -2.124 local terms energy: -275.036443 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -858.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.505757 (E_RNA) where: Base-Base interactions energy: -588.094 where: short stacking energy: -240.524 Base-Backbone interact. energy: -2.593 local terms energy: -267.818573 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -66.057 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -803.572619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.572619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.572619 (E_RNA) where: Base-Base interactions energy: -545.006 where: short stacking energy: -231.033 Base-Backbone interact. energy: -0.525 local terms energy: -258.041762 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -69.132 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -731.338258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.338258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.338258 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -210.222 Base-Backbone interact. energy: -0.869 local terms energy: -235.565311 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -700.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.018374 (E_RNA) where: Base-Base interactions energy: -485.905 where: short stacking energy: -192.890 Base-Backbone interact. energy: -0.942 local terms energy: -213.171118 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -43.330 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -701.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.180089 (E_RNA) where: Base-Base interactions energy: -451.665 where: short stacking energy: -210.158 Base-Backbone interact. energy: -0.830 local terms energy: -248.685746 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -67.375 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -523.384377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.384377 (E_RNA) where: Base-Base interactions energy: -329.836 where: short stacking energy: -144.963 Base-Backbone interact. energy: 1.819 local terms energy: -195.367018 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -30.382 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -442.189461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.189461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.189461 (E_RNA) where: Base-Base interactions energy: -270.255 where: short stacking energy: -131.042 Base-Backbone interact. energy: 1.313 local terms energy: -173.247126 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -17.915 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -376.632196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632196 (E_RNA) where: Base-Base interactions energy: -214.335 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.444 local terms energy: -161.852977 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -226.655012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.655012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.655012 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.306 local terms energy: -129.421318 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -888.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.185024 (E_RNA) where: Base-Base interactions energy: -625.864 where: short stacking energy: -264.883 Base-Backbone interact. energy: -1.747 local terms energy: -260.574134 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -68.286 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -894.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.583280 (E_RNA) where: Base-Base interactions energy: -620.871 where: short stacking energy: -271.489 Base-Backbone interact. energy: -0.566 local terms energy: -273.146053 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -74.092 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -795.515007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.515007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.515007 (E_RNA) where: Base-Base interactions energy: -543.204 where: short stacking energy: -232.517 Base-Backbone interact. energy: -0.915 local terms energy: -251.396186 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -66.077 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -731.427407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.427407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.427407 (E_RNA) where: Base-Base interactions energy: -489.911 where: short stacking energy: -218.466 Base-Backbone interact. energy: -0.874 local terms energy: -240.641862 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -71.192 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -736.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.471493 (E_RNA) where: Base-Base interactions energy: -490.825 where: short stacking energy: -235.934 Base-Backbone interact. energy: -0.509 local terms energy: -245.137471 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -76.265 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -696.021425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.021425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.021425 (E_RNA) where: Base-Base interactions energy: -477.519 where: short stacking energy: -199.459 Base-Backbone interact. energy: -1.201 local terms energy: -217.300942 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -53.195 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -506.186647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186647 (E_RNA) where: Base-Base interactions energy: -309.677 where: short stacking energy: -151.999 Base-Backbone interact. energy: -2.012 local terms energy: -194.497185 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -495.508944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.508944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.508944 (E_RNA) where: Base-Base interactions energy: -313.634 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.744 local terms energy: -181.130261 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -28.837 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -303.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.165704 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.398 local terms energy: -161.248123 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -11.703 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -202.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.099852 (E_RNA) where: Base-Base interactions energy: -57.392 where: short stacking energy: -53.095 Base-Backbone interact. energy: -0.816 local terms energy: -143.891228 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: 10.829 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -898.198788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.198788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.198788 (E_RNA) where: Base-Base interactions energy: -617.303 where: short stacking energy: -255.184 Base-Backbone interact. energy: -2.077 local terms energy: -278.818336 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -893.780085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.780085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.780085 (E_RNA) where: Base-Base interactions energy: -608.144 where: short stacking energy: -267.369 Base-Backbone interact. energy: -3.778 local terms energy: -281.858123 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -82.100 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -800.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.792831 (E_RNA) where: Base-Base interactions energy: -550.374 where: short stacking energy: -237.367 Base-Backbone interact. energy: -1.319 local terms energy: -249.099533 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -39.869 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -768.897361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.897361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.897361 (E_RNA) where: Base-Base interactions energy: -513.300 where: short stacking energy: -250.947 Base-Backbone interact. energy: 0.622 local terms energy: -256.219246 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -74.515 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -743.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.870628 (E_RNA) where: Base-Base interactions energy: -501.013 where: short stacking energy: -234.462 Base-Backbone interact. energy: -0.856 local terms energy: -242.001088 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -67.949 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -711.794549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.794549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.794549 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.735 local terms energy: -223.267938 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -58.850 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: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -507.271334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.271334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271334 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.657 local terms energy: -204.202530 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -27.880 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.051235 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -152.870 Base-Backbone interact. energy: 0.768 local terms energy: -164.577649 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -28.582 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -340.306361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.306361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.306361 (E_RNA) where: Base-Base interactions energy: -176.938 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.209 local terms energy: -163.159229 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -8.099 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -226.889097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.889097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.889097 (E_RNA) where: Base-Base interactions energy: -79.566 where: short stacking energy: -72.793 Base-Backbone interact. energy: 1.504 local terms energy: -148.827424 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: 4.520 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -896.759312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.759312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.759312 (E_RNA) where: Base-Base interactions energy: -624.039 where: short stacking energy: -247.988 Base-Backbone interact. energy: -0.242 local terms energy: -272.477733 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -69.259 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -886.832190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.832190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.832190 (E_RNA) where: Base-Base interactions energy: -611.516 where: short stacking energy: -265.554 Base-Backbone interact. energy: -1.244 local terms energy: -274.071715 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -81.607 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -799.531646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.531646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.531646 (E_RNA) where: Base-Base interactions energy: -538.950 where: short stacking energy: -229.544 Base-Backbone interact. energy: -1.313 local terms energy: -259.269127 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -754.887104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.887104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.887104 (E_RNA) where: Base-Base interactions energy: -492.526 where: short stacking energy: -230.383 Base-Backbone interact. energy: 0.027 local terms energy: -262.388253 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -719.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.651170 (E_RNA) where: Base-Base interactions energy: -466.705 where: short stacking energy: -211.376 Base-Backbone interact. energy: -0.683 local terms energy: -252.263871 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -34.869 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -675.286760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.286760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.286760 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -190.207 Base-Backbone interact. energy: -0.406 local terms energy: -223.618274 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -46.520 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -570.438703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438703 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -164.150 Base-Backbone interact. energy: -1.707 local terms energy: -222.824178 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -37.549 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -469.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862204 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -123.730 Base-Backbone interact. energy: 2.156 local terms energy: -167.938161 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -17.443 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -330.740495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740495 (E_RNA) where: Base-Base interactions energy: -167.976 where: short stacking energy: -110.434 Base-Backbone interact. energy: 1.859 local terms energy: -164.623810 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -22.695 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -218.374963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.374963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.374963 (E_RNA) where: Base-Base interactions energy: -72.800 where: short stacking energy: -56.030 Base-Backbone interact. energy: 1.960 local terms energy: -147.535771 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: 11.059 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -883.508251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.508251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.508251 (E_RNA) where: Base-Base interactions energy: -619.096 where: short stacking energy: -255.926 Base-Backbone interact. energy: -1.449 local terms energy: -262.963421 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -68.949 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -888.049196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.049196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.049196 (E_RNA) where: Base-Base interactions energy: -610.882 where: short stacking energy: -251.132 Base-Backbone interact. energy: -1.837 local terms energy: -275.330190 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -853.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.458816 (E_RNA) where: Base-Base interactions energy: -581.891 where: short stacking energy: -255.742 Base-Backbone interact. energy: 0.467 local terms energy: -272.035133 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -80.667 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -750.181249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.181249 (E_RNA) where: Base-Base interactions energy: -490.334 where: short stacking energy: -216.726 Base-Backbone interact. energy: -0.915 local terms energy: -258.932705 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -756.610567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.610567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.610567 (E_RNA) where: Base-Base interactions energy: -501.708 where: short stacking energy: -232.478 Base-Backbone interact. energy: -0.449 local terms energy: -254.453459 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -32.850 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -656.630175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.630175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.630175 (E_RNA) where: Base-Base interactions energy: -454.957 where: short stacking energy: -196.958 Base-Backbone interact. energy: -1.383 local terms energy: -200.290611 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -549.529390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529390 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.418 local terms energy: -201.060903 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.740 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -445.439822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.439822 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -133.502 Base-Backbone interact. energy: -1.128 local terms energy: -174.071426 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -363.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.309844 (E_RNA) where: Base-Base interactions energy: -198.580 where: short stacking energy: -102.918 Base-Backbone interact. energy: -1.566 local terms energy: -163.163808 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -16.317 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -222.972139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.972139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972139 (E_RNA) where: Base-Base interactions energy: -72.804 where: short stacking energy: -65.447 Base-Backbone interact. energy: 0.856 local terms energy: -151.024505 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -1.475 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: 122 Temperature: 0.900000 Total energy: -918.879071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.879071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.879071 (E_RNA) where: Base-Base interactions energy: -648.341 where: short stacking energy: -264.153 Base-Backbone interact. energy: -2.413 local terms energy: -268.125054 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -75.367 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -884.823359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.823359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.823359 (E_RNA) where: Base-Base interactions energy: -617.460 where: short stacking energy: -264.668 Base-Backbone interact. energy: -2.064 local terms energy: -265.299025 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -810.029602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.029602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029602 (E_RNA) where: Base-Base interactions energy: -555.614 where: short stacking energy: -231.259 Base-Backbone interact. energy: 1.229 local terms energy: -255.644092 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -72.587 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -753.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.943657 (E_RNA) where: Base-Base interactions energy: -517.832 where: short stacking energy: -221.954 Base-Backbone interact. energy: -0.559 local terms energy: -235.552889 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -70.293 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: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -701.520585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.520585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.520585 (E_RNA) where: Base-Base interactions energy: -475.851 where: short stacking energy: -200.555 Base-Backbone interact. energy: -0.205 local terms energy: -225.464715 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -43.074 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -695.419825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.419825 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -191.898 Base-Backbone interact. energy: -0.536 local terms energy: -241.987722 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -59.330 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -571.987087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987087 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -176.990 Base-Backbone interact. energy: 1.375 local terms energy: -208.464236 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -41.099 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -462.135701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.135701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.135701 (E_RNA) where: Base-Base interactions energy: -285.433 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.558 local terms energy: -176.144468 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -347.127589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.127589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.127589 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -106.665 Base-Backbone interact. energy: -1.468 local terms energy: -160.838524 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -6.481 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -219.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.326579 (E_RNA) where: Base-Base interactions energy: -98.840 where: short stacking energy: -69.900 Base-Backbone interact. energy: 0.817 local terms energy: -121.303857 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: 7.615 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -889.433003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.433003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.433003 (E_RNA) where: Base-Base interactions energy: -612.028 where: short stacking energy: -261.230 Base-Backbone interact. energy: 0.207 local terms energy: -277.612494 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -74.018 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -870.893795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.893795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.893795 (E_RNA) where: Base-Base interactions energy: -589.760 where: short stacking energy: -240.332 Base-Backbone interact. energy: 2.065 local terms energy: -283.198854 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -69.104 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -819.000436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.000436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.000436 (E_RNA) where: Base-Base interactions energy: -562.047 where: short stacking energy: -244.821 Base-Backbone interact. energy: -0.584 local terms energy: -256.370238 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -37.517 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -749.553566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.553566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.553566 (E_RNA) where: Base-Base interactions energy: -494.652 where: short stacking energy: -203.066 Base-Backbone interact. energy: -1.197 local terms energy: -253.705061 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -59.829 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -682.238315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.238315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.238315 (E_RNA) where: Base-Base interactions energy: -466.565 where: short stacking energy: -187.333 Base-Backbone interact. energy: -1.361 local terms energy: -214.312294 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -48.978 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -713.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.019168 (E_RNA) where: Base-Base interactions energy: -468.667 where: short stacking energy: -237.982 Base-Backbone interact. energy: -1.029 local terms energy: -243.323492 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -68.577 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -558.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864337 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -166.243 Base-Backbone interact. energy: 0.523 local terms energy: -190.076729 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -37.370 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -365.265262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265262 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.958 local terms energy: -167.960824 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -12.440 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -368.327187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.327187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.327187 (E_RNA) where: Base-Base interactions energy: -197.291 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.898 local terms energy: -170.137997 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -14.541 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -227.844757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.844757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.844757 (E_RNA) where: Base-Base interactions energy: -80.399 where: short stacking energy: -62.532 Base-Backbone interact. energy: 0.281 local terms energy: -147.726774 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -0.531 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -891.338839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.338839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.338839 (E_RNA) where: Base-Base interactions energy: -605.166 where: short stacking energy: -266.417 Base-Backbone interact. energy: -1.214 local terms energy: -284.958685 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -80.616 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -891.101760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.101760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.101760 (E_RNA) where: Base-Base interactions energy: -618.860 where: short stacking energy: -268.032 Base-Backbone interact. energy: 1.300 local terms energy: -273.542454 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -838.046615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.046615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.046615 (E_RNA) where: Base-Base interactions energy: -563.984 where: short stacking energy: -233.132 Base-Backbone interact. energy: -1.315 local terms energy: -272.748210 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -777.228497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.228497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.228497 (E_RNA) where: Base-Base interactions energy: -528.277 where: short stacking energy: -215.424 Base-Backbone interact. energy: 1.816 local terms energy: -250.768216 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -61.944 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -705.023216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.023216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.023216 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -206.215 Base-Backbone interact. energy: -0.740 local terms energy: -252.808665 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -60.624 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -660.389136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.389136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.389136 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.893 local terms energy: -207.290691 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -42.981 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -543.599180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599180 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -150.254 Base-Backbone interact. energy: -1.588 local terms energy: -202.357250 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -404.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.965483 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -120.012 Base-Backbone interact. energy: -1.857 local terms energy: -194.431760 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -26.263 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -413.253374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.253374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.253374 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -130.042 Base-Backbone interact. energy: 4.901 local terms energy: -156.854376 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -10.399 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -249.778444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778444 (E_RNA) where: Base-Base interactions energy: -116.115 where: short stacking energy: -69.114 Base-Backbone interact. energy: 3.321 local terms energy: -136.984372 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: 6.906 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -893.893328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.893328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.893328 (E_RNA) where: Base-Base interactions energy: -619.087 where: short stacking energy: -260.233 Base-Backbone interact. energy: -0.637 local terms energy: -274.169272 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -79.034 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -888.531130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.531130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.531130 (E_RNA) where: Base-Base interactions energy: -631.946 where: short stacking energy: -258.604 Base-Backbone interact. energy: -1.425 local terms energy: -255.160221 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -64.485 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -813.048413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.048413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.048413 (E_RNA) where: Base-Base interactions energy: -534.518 where: short stacking energy: -224.958 Base-Backbone interact. energy: -1.414 local terms energy: -277.116230 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -71.312 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: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -779.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.329353 (E_RNA) where: Base-Base interactions energy: -535.648 where: short stacking energy: -199.415 Base-Backbone interact. energy: -1.613 local terms energy: -242.068334 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -34.452 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -719.759444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.759444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.759444 (E_RNA) where: Base-Base interactions energy: -481.707 where: short stacking energy: -216.354 Base-Backbone interact. energy: -1.195 local terms energy: -236.857551 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -63.008 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -660.433236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.433236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.433236 (E_RNA) where: Base-Base interactions energy: -448.635 where: short stacking energy: -174.254 Base-Backbone interact. energy: -1.710 local terms energy: -210.087974 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -37.789 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.270117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.270117 (E_RNA) where: Base-Base interactions energy: -323.825 where: short stacking energy: -131.129 Base-Backbone interact. energy: -2.006 local terms energy: -187.439652 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -15.229 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -456.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.148433 (E_RNA) where: Base-Base interactions energy: -290.326 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.190 local terms energy: -165.632367 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -16.730 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -286.360876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.360876 (E_RNA) where: Base-Base interactions energy: -134.961 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.485 local terms energy: -150.915439 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -1.191 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -221.731543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.731543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.731543 (E_RNA) where: Base-Base interactions energy: -85.481 where: short stacking energy: -64.190 Base-Backbone interact. energy: 5.174 local terms energy: -141.424937 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: 7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -886.921596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.921596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.921596 (E_RNA) where: Base-Base interactions energy: -598.185 where: short stacking energy: -251.110 Base-Backbone interact. energy: -0.815 local terms energy: -287.922099 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -78.239 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: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -878.945545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.945545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.945545 (E_RNA) where: Base-Base interactions energy: -611.154 where: short stacking energy: -253.364 Base-Backbone interact. energy: -1.850 local terms energy: -265.941850 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -64.145 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -806.688441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.688441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.688441 (E_RNA) where: Base-Base interactions energy: -558.091 where: short stacking energy: -231.188 Base-Backbone interact. energy: -2.320 local terms energy: -246.277007 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -72.107 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -743.382355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.382355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.382355 (E_RNA) where: Base-Base interactions energy: -498.092 where: short stacking energy: -203.448 Base-Backbone interact. energy: 0.383 local terms energy: -245.672904 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -32.780 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -758.385024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.385024 (E_RNA) where: Base-Base interactions energy: -511.070 where: short stacking energy: -228.634 Base-Backbone interact. energy: -0.671 local terms energy: -246.643818 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -67.111 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -652.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.490400 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.865 local terms energy: -203.682613 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.312 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -506.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523525 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -147.820 Base-Backbone interact. energy: -1.744 local terms energy: -177.742836 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -26.541 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -494.725161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.725161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725161 (E_RNA) where: Base-Base interactions energy: -299.959 where: short stacking energy: -141.508 Base-Backbone interact. energy: -1.503 local terms energy: -193.263081 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -292.960609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.960609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.960609 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.636 local terms energy: -153.116564 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -7.175 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -232.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267304 (E_RNA) where: Base-Base interactions energy: -96.570 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.654 local terms energy: -135.043489 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -2.887 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: 127 Temperature: 0.900000 Total energy: -890.877106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.877106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.877106 (E_RNA) where: Base-Base interactions energy: -617.389 where: short stacking energy: -270.629 Base-Backbone interact. energy: -0.486 local terms energy: -273.001777 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -875.701007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.701007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.701007 (E_RNA) where: Base-Base interactions energy: -620.329 where: short stacking energy: -261.801 Base-Backbone interact. energy: -3.111 local terms energy: -252.261066 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -806.226081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.226081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.226081 (E_RNA) where: Base-Base interactions energy: -556.717 where: short stacking energy: -246.036 Base-Backbone interact. energy: 0.478 local terms energy: -249.986707 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -73.714 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -776.056264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.056264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.056264 (E_RNA) where: Base-Base interactions energy: -540.197 where: short stacking energy: -235.625 Base-Backbone interact. energy: -1.064 local terms energy: -234.795769 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -67.482 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -758.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.683141 (E_RNA) where: Base-Base interactions energy: -498.567 where: short stacking energy: -240.239 Base-Backbone interact. energy: 0.687 local terms energy: -260.802873 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -77.675 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -668.837359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.837359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.837359 (E_RNA) where: Base-Base interactions energy: -458.724 where: short stacking energy: -197.268 Base-Backbone interact. energy: 6.092 local terms energy: -216.204665 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -50.992 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -523.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.688519 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.660 local terms energy: -198.345596 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -26.954 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -477.608580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608580 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -124.783 Base-Backbone interact. energy: -1.133 local terms energy: -167.912109 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -19.215 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -293.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.779451 (E_RNA) where: Base-Base interactions energy: -137.839 where: short stacking energy: -82.181 Base-Backbone interact. energy: -1.690 local terms energy: -154.249784 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -4.939 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -244.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.359934 (E_RNA) where: Base-Base interactions energy: -102.911 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.251 local terms energy: -141.197827 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -892.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.633681 (E_RNA) where: Base-Base interactions energy: -620.760 where: short stacking energy: -258.363 Base-Backbone interact. energy: -0.649 local terms energy: -271.224434 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -68.346 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -872.683496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.683496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.683496 (E_RNA) where: Base-Base interactions energy: -617.460 where: short stacking energy: -255.647 Base-Backbone interact. energy: -1.491 local terms energy: -253.732906 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -69.341 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -815.852942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.852942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.852942 (E_RNA) where: Base-Base interactions energy: -559.007 where: short stacking energy: -235.379 Base-Backbone interact. energy: -2.257 local terms energy: -254.588896 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -803.153598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.153598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.153598 (E_RNA) where: Base-Base interactions energy: -543.745 where: short stacking energy: -242.474 Base-Backbone interact. energy: -2.284 local terms energy: -257.125392 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -76.701 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -729.735600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.735600 (E_RNA) where: Base-Base interactions energy: -481.868 where: short stacking energy: -213.562 Base-Backbone interact. energy: -1.056 local terms energy: -246.811372 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -35.194 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -668.358439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.358439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.358439 (E_RNA) where: Base-Base interactions energy: -456.428 where: short stacking energy: -189.671 Base-Backbone interact. energy: -3.049 local terms energy: -208.881541 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -491.337604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.337604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337604 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.495 local terms energy: -188.315473 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -23.641 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -514.732680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732680 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -144.990 Base-Backbone interact. energy: -1.599 local terms energy: -192.169561 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -19.194 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -285.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.704958 (E_RNA) where: Base-Base interactions energy: -123.616 where: short stacking energy: -74.881 Base-Backbone interact. energy: -0.181 local terms energy: -161.908147 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -241.771955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.771955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.771955 (E_RNA) where: Base-Base interactions energy: -94.309 where: short stacking energy: -69.845 Base-Backbone interact. energy: 0.509 local terms energy: -147.971512 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: 1.343 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -892.587389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.587389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.587389 (E_RNA) where: Base-Base interactions energy: -623.815 where: short stacking energy: -267.829 Base-Backbone interact. energy: -0.194 local terms energy: -268.577988 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -866.454003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.454003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.454003 (E_RNA) where: Base-Base interactions energy: -602.168 where: short stacking energy: -249.838 Base-Backbone interact. energy: -1.955 local terms energy: -262.330580 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -73.656 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -809.930808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.930808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.930808 (E_RNA) where: Base-Base interactions energy: -547.708 where: short stacking energy: -236.840 Base-Backbone interact. energy: -2.828 local terms energy: -259.395477 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -38.350 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -794.440843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.440843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.440843 (E_RNA) where: Base-Base interactions energy: -544.685 where: short stacking energy: -226.514 Base-Backbone interact. energy: -3.130 local terms energy: -246.626212 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -40.079 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: 129 Temperature: 1.100000 Total energy: -683.388025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.388025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.388025 (E_RNA) where: Base-Base interactions energy: -460.322 where: short stacking energy: -208.878 Base-Backbone interact. energy: -1.379 local terms energy: -221.686849 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -65.324 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -698.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.183530 (E_RNA) where: Base-Base interactions energy: -481.989 where: short stacking energy: -210.591 Base-Backbone interact. energy: -1.640 local terms energy: -214.554232 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -57.403 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -484.267707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267707 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -127.052 Base-Backbone interact. energy: -1.069 local terms energy: -170.916108 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -19.562 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -524.861200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861200 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -156.743 Base-Backbone interact. energy: 2.198 local terms energy: -201.362605 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.399 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -300.777431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.777431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777431 (E_RNA) where: Base-Base interactions energy: -158.980 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.932 local terms energy: -140.865861 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -2.000 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -223.578163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.578163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.578163 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.746 local terms energy: -151.705928 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: 0.101 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -905.564444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.564444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.564444 (E_RNA) where: Base-Base interactions energy: -617.601 where: short stacking energy: -253.512 Base-Backbone interact. energy: -1.972 local terms energy: -285.990808 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -69.293 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -845.002728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.002728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.002728 (E_RNA) where: Base-Base interactions energy: -588.124 where: short stacking energy: -250.230 Base-Backbone interact. energy: -1.768 local terms energy: -255.111473 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -41.398 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -844.803614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.803614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.803614 (E_RNA) where: Base-Base interactions energy: -572.453 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.382 local terms energy: -270.969216 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -79.357 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -776.518651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.518651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518651 (E_RNA) where: Base-Base interactions energy: -530.743 where: short stacking energy: -219.593 Base-Backbone interact. energy: 1.994 local terms energy: -247.769778 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -709.968700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.968700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.968700 (E_RNA) where: Base-Base interactions energy: -468.342 where: short stacking energy: -212.011 Base-Backbone interact. energy: -0.212 local terms energy: -241.415299 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -57.543 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -680.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.504638 (E_RNA) where: Base-Base interactions energy: -455.652 where: short stacking energy: -194.777 Base-Backbone interact. energy: -0.439 local terms energy: -224.413483 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -58.581 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.150001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.150001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150001 (E_RNA) where: Base-Base interactions energy: -335.329 where: short stacking energy: -159.856 Base-Backbone interact. energy: 0.048 local terms energy: -186.868281 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -542.769251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769251 (E_RNA) where: Base-Base interactions energy: -344.865 where: short stacking energy: -154.336 Base-Backbone interact. energy: 0.170 local terms energy: -198.073549 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -26.076 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -304.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.763757 (E_RNA) where: Base-Base interactions energy: -156.453 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.144 local terms energy: -148.166733 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -232.520466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.520466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.520466 (E_RNA) where: Base-Base interactions energy: -92.167 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.829 local terms energy: -139.524206 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: 7.036 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -907.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.905733 (E_RNA) where: Base-Base interactions energy: -640.306 where: short stacking energy: -266.784 Base-Backbone interact. energy: -1.034 local terms energy: -266.565704 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -860.864484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.864484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.864484 (E_RNA) where: Base-Base interactions energy: -607.220 where: short stacking energy: -243.924 Base-Backbone interact. energy: 0.224 local terms energy: -253.868613 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -830.267036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.267036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.267036 (E_RNA) where: Base-Base interactions energy: -563.367 where: short stacking energy: -239.651 Base-Backbone interact. energy: -1.951 local terms energy: -264.948697 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -773.302635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.302635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.302635 (E_RNA) where: Base-Base interactions energy: -529.198 where: short stacking energy: -226.618 Base-Backbone interact. energy: -1.795 local terms energy: -242.309653 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -62.628 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -750.742929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.742929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.742929 (E_RNA) where: Base-Base interactions energy: -485.978 where: short stacking energy: -219.229 Base-Backbone interact. energy: 0.378 local terms energy: -265.143032 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -70.350 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -660.142912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.142912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.142912 (E_RNA) where: Base-Base interactions energy: -443.530 where: short stacking energy: -177.797 Base-Backbone interact. energy: -1.052 local terms energy: -215.561102 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -525.077606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077606 (E_RNA) where: Base-Base interactions energy: -338.274 where: short stacking energy: -167.493 Base-Backbone interact. energy: 0.803 local terms energy: -187.606907 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -26.365 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: 131 Temperature: 1.250000 Total energy: -477.473570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.473570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473570 (E_RNA) where: Base-Base interactions energy: -298.637 where: short stacking energy: -136.071 Base-Backbone interact. energy: 4.793 local terms energy: -183.629114 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -25.073 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: 131 Temperature: 1.300000 Total energy: -310.820642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.820642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.820642 (E_RNA) where: Base-Base interactions energy: -142.307 where: short stacking energy: -83.378 Base-Backbone interact. energy: 4.039 local terms energy: -172.553401 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -4.255 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: 131 Temperature: 1.350000 Total energy: -251.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.225438 (E_RNA) where: Base-Base interactions energy: -103.795 where: short stacking energy: -73.242 Base-Backbone interact. energy: 0.092 local terms energy: -147.522965 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -914.531200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.531200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.531200 (E_RNA) where: Base-Base interactions energy: -615.848 where: short stacking energy: -253.969 Base-Backbone interact. energy: -2.501 local terms energy: -296.182476 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -73.167 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: 132 Temperature: 0.950000 Total energy: -885.217334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.217334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.217334 (E_RNA) where: Base-Base interactions energy: -619.877 where: short stacking energy: -255.222 Base-Backbone interact. energy: -1.311 local terms energy: -264.030104 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -41.507 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -826.896426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.896426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.896426 (E_RNA) where: Base-Base interactions energy: -567.946 where: short stacking energy: -239.096 Base-Backbone interact. energy: -1.410 local terms energy: -257.540321 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -67.797 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -780.989619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989619 (E_RNA) where: Base-Base interactions energy: -531.063 where: short stacking energy: -228.159 Base-Backbone interact. energy: -1.611 local terms energy: -248.315300 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -734.033618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.033618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.033618 (E_RNA) where: Base-Base interactions energy: -500.481 where: short stacking energy: -223.075 Base-Backbone interact. energy: -1.295 local terms energy: -232.257689 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -61.469 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -619.083798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083798 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -160.653 Base-Backbone interact. energy: -1.732 local terms energy: -201.395505 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.523 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.332839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332839 (E_RNA) where: Base-Base interactions energy: -301.538 where: short stacking energy: -156.357 Base-Backbone interact. energy: -1.163 local terms energy: -212.631795 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.149866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149866 (E_RNA) where: Base-Base interactions energy: -312.411 where: short stacking energy: -142.803 Base-Backbone interact. energy: 0.035 local terms energy: -187.774228 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -29.939 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -238.953902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.953902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.953902 (E_RNA) where: Base-Base interactions energy: -104.524 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.208 local terms energy: -134.222694 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -7.042 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -305.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.680035 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.985 local terms energy: -163.814131 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -28.333 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -919.875307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.875307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.875307 (E_RNA) where: Base-Base interactions energy: -638.069 where: short stacking energy: -254.982 Base-Backbone interact. energy: -0.675 local terms energy: -281.130909 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -48.279 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -882.628670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.628670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.628670 (E_RNA) where: Base-Base interactions energy: -627.975 where: short stacking energy: -261.215 Base-Backbone interact. energy: -0.289 local terms energy: -254.364904 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -72.931 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -828.248441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.248441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.248441 (E_RNA) where: Base-Base interactions energy: -570.511 where: short stacking energy: -242.705 Base-Backbone interact. energy: -0.196 local terms energy: -257.541489 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -760.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.708180 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -204.168 Base-Backbone interact. energy: 0.032 local terms energy: -256.387231 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -61.573 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -734.822241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.822241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.822241 (E_RNA) where: Base-Base interactions energy: -490.680 where: short stacking energy: -204.277 Base-Backbone interact. energy: -0.893 local terms energy: -243.248714 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -683.561812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.561812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.561812 (E_RNA) where: Base-Base interactions energy: -475.820 where: short stacking energy: -182.519 Base-Backbone interact. energy: 0.511 local terms energy: -208.252821 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.652 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -550.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305135 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -160.330 Base-Backbone interact. energy: -1.849 local terms energy: -203.282585 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -32.749 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -495.999284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999284 (E_RNA) where: Base-Base interactions energy: -321.958 where: short stacking energy: -140.059 Base-Backbone interact. energy: -1.867 local terms energy: -172.174604 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -20.249 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -262.181939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.181939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.181939 (E_RNA) where: Base-Base interactions energy: -89.639 where: short stacking energy: -87.024 Base-Backbone interact. energy: 2.288 local terms energy: -174.830998 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -5.832 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -295.556989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556989 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.155 local terms energy: -139.780089 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: 5.825 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -905.630523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.630523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.630523 (E_RNA) where: Base-Base interactions energy: -632.917 where: short stacking energy: -273.580 Base-Backbone interact. energy: -1.789 local terms energy: -270.924430 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -75.927 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -905.688878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.688878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688878 (E_RNA) where: Base-Base interactions energy: -622.456 where: short stacking energy: -262.305 Base-Backbone interact. energy: -1.643 local terms energy: -281.589308 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -826.945043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.945043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.945043 (E_RNA) where: Base-Base interactions energy: -575.772 where: short stacking energy: -238.634 Base-Backbone interact. energy: -2.174 local terms energy: -248.998846 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -37.186 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -762.755732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.755732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.755732 (E_RNA) where: Base-Base interactions energy: -514.646 where: short stacking energy: -212.386 Base-Backbone interact. energy: -1.560 local terms energy: -246.549593 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -66.300 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -684.984894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.984894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.984894 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -187.478 Base-Backbone interact. energy: -3.235 local terms energy: -210.254314 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -703.105447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.105447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.105447 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -201.653 Base-Backbone interact. energy: -1.083 local terms energy: -231.923604 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -502.597364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597364 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -151.836 Base-Backbone interact. energy: -2.968 local terms energy: -191.067278 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -32.384 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -520.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.263140 (E_RNA) where: Base-Base interactions energy: -323.523 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.520 local terms energy: -196.220208 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -35.574 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -341.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.167480 (E_RNA) where: Base-Base interactions energy: -168.505 where: short stacking energy: -90.869 Base-Backbone interact. energy: -1.160 local terms energy: -171.502007 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -15.181 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -213.994959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.994959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.994959 (E_RNA) where: Base-Base interactions energy: -93.618 where: short stacking energy: -66.445 Base-Backbone interact. energy: 7.752 local terms energy: -128.128809 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: 5.876 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -890.269491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.269491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.269491 (E_RNA) where: Base-Base interactions energy: -615.012 where: short stacking energy: -248.172 Base-Backbone interact. energy: -0.335 local terms energy: -274.922428 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -69.447 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -868.244246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.244246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.244246 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -249.429 Base-Backbone interact. energy: -0.752 local terms energy: -259.427677 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -78.158 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -818.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.722885 (E_RNA) where: Base-Base interactions energy: -543.697 where: short stacking energy: -232.323 Base-Backbone interact. energy: -0.443 local terms energy: -274.583282 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -71.821 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -771.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.955359 (E_RNA) where: Base-Base interactions energy: -519.121 where: short stacking energy: -210.840 Base-Backbone interact. energy: -0.834 local terms energy: -252.000255 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -682.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.796409 (E_RNA) where: Base-Base interactions energy: -457.073 where: short stacking energy: -193.605 Base-Backbone interact. energy: -1.396 local terms energy: -224.327639 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -57.319 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -682.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.030604 (E_RNA) where: Base-Base interactions energy: -472.853 where: short stacking energy: -188.771 Base-Backbone interact. energy: -0.912 local terms energy: -208.265443 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -544.521510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521510 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -154.326 Base-Backbone interact. energy: -3.070 local terms energy: -196.397324 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -29.799 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -480.325294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.325294 (E_RNA) where: Base-Base interactions energy: -291.628 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.888 local terms energy: -187.809668 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -24.344 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -348.015279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.015279 (E_RNA) where: Base-Base interactions energy: -178.158 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.597 local terms energy: -169.260760 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -22.296 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -217.865850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.865850 (E_RNA) where: Base-Base interactions energy: -65.630 where: short stacking energy: -55.885 Base-Backbone interact. energy: 0.119 local terms energy: -152.355417 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: 0.135 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: 136 Temperature: 0.900000 Total energy: -893.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.595482 (E_RNA) where: Base-Base interactions energy: -618.843 where: short stacking energy: -268.177 Base-Backbone interact. energy: -1.162 local terms energy: -273.590074 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -79.082 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -887.233972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.233972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.233972 (E_RNA) where: Base-Base interactions energy: -614.751 where: short stacking energy: -256.377 Base-Backbone interact. energy: 1.539 local terms energy: -274.021441 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -67.543 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -813.414406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.414406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.414406 (E_RNA) where: Base-Base interactions energy: -568.390 where: short stacking energy: -236.705 Base-Backbone interact. energy: -1.616 local terms energy: -243.408105 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -774.407432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.407432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.407432 (E_RNA) where: Base-Base interactions energy: -537.841 where: short stacking energy: -221.348 Base-Backbone interact. energy: -1.419 local terms energy: -235.148011 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -37.770 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -713.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.430798 (E_RNA) where: Base-Base interactions energy: -512.359 where: short stacking energy: -206.910 Base-Backbone interact. energy: -0.717 local terms energy: -200.355238 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -47.918 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -696.915171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.915171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.915171 (E_RNA) where: Base-Base interactions energy: -471.272 where: short stacking energy: -201.009 Base-Backbone interact. energy: 0.028 local terms energy: -225.671019 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -55.559 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -550.609836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.609836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609836 (E_RNA) where: Base-Base interactions energy: -350.010 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.808 local terms energy: -199.791091 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.488 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -467.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.621583 (E_RNA) where: Base-Base interactions energy: -279.699 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.940 local terms energy: -186.982329 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.479 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -316.008483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.008483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.008483 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -92.762 Base-Backbone interact. energy: 0.940 local terms energy: -161.666484 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -6.366 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -227.624380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624380 (E_RNA) where: Base-Base interactions energy: -88.732 where: short stacking energy: -61.230 Base-Backbone interact. energy: 3.440 local terms energy: -142.332421 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -1.713 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -886.545740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.545740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.545740 (E_RNA) where: Base-Base interactions energy: -615.291 where: short stacking energy: -260.123 Base-Backbone interact. energy: -0.944 local terms energy: -270.310562 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -75.417 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -890.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.841572 (E_RNA) where: Base-Base interactions energy: -625.854 where: short stacking energy: -251.419 Base-Backbone interact. energy: -2.755 local terms energy: -262.233199 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -823.906055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.906055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.906055 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -234.326 Base-Backbone interact. energy: -0.870 local terms energy: -261.881914 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -65.422 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -768.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.949082 (E_RNA) where: Base-Base interactions energy: -522.750 where: short stacking energy: -221.303 Base-Backbone interact. energy: -1.104 local terms energy: -245.094596 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -55.188 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -674.699484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.699484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.699484 (E_RNA) where: Base-Base interactions energy: -456.375 where: short stacking energy: -177.720 Base-Backbone interact. energy: -0.212 local terms energy: -218.112864 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -45.175 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -695.113808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.113808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.113808 (E_RNA) where: Base-Base interactions energy: -459.265 where: short stacking energy: -189.075 Base-Backbone interact. energy: -1.192 local terms energy: -234.656835 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -576.772004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772004 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -174.633 Base-Backbone interact. energy: -2.043 local terms energy: -228.561804 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -47.319 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -486.991459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.991459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991459 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -140.742 Base-Backbone interact. energy: 2.747 local terms energy: -185.002661 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -28.369 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -392.237121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.237121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237121 (E_RNA) where: Base-Base interactions energy: -230.030 where: short stacking energy: -122.053 Base-Backbone interact. energy: 0.250 local terms energy: -162.457470 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -32.059 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -222.680360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.680360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.680360 (E_RNA) where: Base-Base interactions energy: -81.489 where: short stacking energy: -47.233 Base-Backbone interact. energy: -2.004 local terms energy: -139.187075 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: 7.171 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: 138 Temperature: 0.900000 Total energy: -908.833623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.833623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.833623 (E_RNA) where: Base-Base interactions energy: -629.664 where: short stacking energy: -266.693 Base-Backbone interact. energy: -2.812 local terms energy: -276.358322 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -79.760 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -881.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.386240 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -257.736 Base-Backbone interact. energy: -3.185 local terms energy: -281.591763 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -75.019 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: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -791.267231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.267231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.267231 (E_RNA) where: Base-Base interactions energy: -533.852 where: short stacking energy: -230.655 Base-Backbone interact. energy: -0.251 local terms energy: -257.164490 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -65.684 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -792.623176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.623176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.623176 (E_RNA) where: Base-Base interactions energy: -536.189 where: short stacking energy: -227.740 Base-Backbone interact. energy: -1.923 local terms energy: -254.510364 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -709.549477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.549477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.549477 (E_RNA) where: Base-Base interactions energy: -489.546 where: short stacking energy: -184.055 Base-Backbone interact. energy: 1.105 local terms energy: -221.108062 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -41.091 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -663.032948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.032948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.032948 (E_RNA) where: Base-Base interactions energy: -455.210 where: short stacking energy: -180.799 Base-Backbone interact. energy: -0.793 local terms energy: -207.029602 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -40.918 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -599.767615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767615 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -183.187 Base-Backbone interact. energy: -1.051 local terms energy: -205.825331 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -38.782 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -522.607348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.607348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.607348 (E_RNA) where: Base-Base interactions energy: -323.780 where: short stacking energy: -140.573 Base-Backbone interact. energy: -1.003 local terms energy: -197.824970 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -24.015 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -385.068731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068731 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -96.385 Base-Backbone interact. energy: 4.081 local terms energy: -162.205108 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -211.231169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231169 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -65.736 Base-Backbone interact. energy: 2.997 local terms energy: -142.376328 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: 4.873 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -907.116141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.116141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.116141 (E_RNA) where: Base-Base interactions energy: -621.913 where: short stacking energy: -256.690 Base-Backbone interact. energy: -1.303 local terms energy: -283.900606 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -84.631 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -886.463732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.463732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.463732 (E_RNA) where: Base-Base interactions energy: -615.233 where: short stacking energy: -254.411 Base-Backbone interact. energy: -2.022 local terms energy: -269.208597 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -70.576 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -794.606276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.606276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.606276 (E_RNA) where: Base-Base interactions energy: -538.947 where: short stacking energy: -224.965 Base-Backbone interact. energy: -1.438 local terms energy: -254.221766 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -793.386161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.386161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.386161 (E_RNA) where: Base-Base interactions energy: -545.100 where: short stacking energy: -232.919 Base-Backbone interact. energy: -2.346 local terms energy: -245.939700 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -690.590243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.590243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.590243 (E_RNA) where: Base-Base interactions energy: -468.121 where: short stacking energy: -181.311 Base-Backbone interact. energy: -1.384 local terms energy: -221.085997 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -37.598 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -708.137578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.137578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137578 (E_RNA) where: Base-Base interactions energy: -485.155 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.471 local terms energy: -222.511805 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -54.646 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -583.241819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.241819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241819 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.279 local terms energy: -210.518477 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -544.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353687 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.842 local terms energy: -201.715293 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -416.943093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.943093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.943093 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -115.058 Base-Backbone interact. energy: -1.847 local terms energy: -171.725149 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -16.646 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -210.319991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.319991 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -64.537 Base-Backbone interact. energy: -1.749 local terms energy: -139.334222 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -919.258109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.258109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.258109 (E_RNA) where: Base-Base interactions energy: -644.502 where: short stacking energy: -278.339 Base-Backbone interact. energy: -2.506 local terms energy: -272.249792 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -79.222 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -883.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.336197 (E_RNA) where: Base-Base interactions energy: -617.913 where: short stacking energy: -258.279 Base-Backbone interact. energy: -3.079 local terms energy: -262.344857 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -68.832 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -805.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.528504 (E_RNA) where: Base-Base interactions energy: -550.859 where: short stacking energy: -222.290 Base-Backbone interact. energy: -1.904 local terms energy: -252.764966 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -38.497 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -768.603705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.603705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.603705 (E_RNA) where: Base-Base interactions energy: -517.010 where: short stacking energy: -202.923 Base-Backbone interact. energy: -1.163 local terms energy: -250.430704 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -691.559282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.559282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.559282 (E_RNA) where: Base-Base interactions energy: -478.217 where: short stacking energy: -181.853 Base-Backbone interact. energy: -1.286 local terms energy: -212.056384 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -20.306 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -695.178673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.178673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.178673 (E_RNA) where: Base-Base interactions energy: -471.208 where: short stacking energy: -194.816 Base-Backbone interact. energy: -1.520 local terms energy: -222.449923 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -49.872 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -588.370024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370024 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.009 local terms energy: -224.948314 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.611 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -562.970055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970055 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -162.451 Base-Backbone interact. energy: 2.693 local terms energy: -211.593522 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -42.217 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -365.952159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.952159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.952159 (E_RNA) where: Base-Base interactions energy: -220.233 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.656 local terms energy: -145.063319 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -236.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.928236 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.241 local terms energy: -153.635177 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: 3.186 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -901.377192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.377192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.377192 (E_RNA) where: Base-Base interactions energy: -619.828 where: short stacking energy: -242.332 Base-Backbone interact. energy: -1.272 local terms energy: -280.276785 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -81.388 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -887.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.639954 (E_RNA) where: Base-Base interactions energy: -611.682 where: short stacking energy: -267.910 Base-Backbone interact. energy: -1.119 local terms energy: -274.839496 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -39.624 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -801.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.927181 (E_RNA) where: Base-Base interactions energy: -549.311 where: short stacking energy: -241.534 Base-Backbone interact. energy: -3.041 local terms energy: -249.574803 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -68.081 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -750.729478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.729478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.729478 (E_RNA) where: Base-Base interactions energy: -513.519 where: short stacking energy: -217.287 Base-Backbone interact. energy: -0.979 local terms energy: -236.231822 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -65.033 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -701.442748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.442748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.442748 (E_RNA) where: Base-Base interactions energy: -477.512 where: short stacking energy: -199.019 Base-Backbone interact. energy: -0.234 local terms energy: -223.696094 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -690.842318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842318 (E_RNA) where: Base-Base interactions energy: -475.946 where: short stacking energy: -210.777 Base-Backbone interact. energy: -1.559 local terms energy: -213.338087 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -52.027 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -574.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975399 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.719 local terms energy: -210.134344 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -37.311 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -549.897908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897908 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -168.559 Base-Backbone interact. energy: 3.080 local terms energy: -192.975663 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -37.066 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -342.788755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.788755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.788755 (E_RNA) where: Base-Base interactions energy: -175.929 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.655 local terms energy: -166.204823 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -6.478 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -212.900855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.900855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.900855 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -54.516 Base-Backbone interact. energy: 0.398 local terms energy: -144.229097 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: 7.472 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -923.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.608397 (E_RNA) where: Base-Base interactions energy: -639.484 where: short stacking energy: -267.486 Base-Backbone interact. energy: -0.865 local terms energy: -283.258952 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -884.136588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.136588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.136588 (E_RNA) where: Base-Base interactions energy: -613.500 where: short stacking energy: -253.885 Base-Backbone interact. energy: -0.432 local terms energy: -270.204500 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -78.127 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -799.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.592305 (E_RNA) where: Base-Base interactions energy: -541.540 where: short stacking energy: -215.664 Base-Backbone interact. energy: -1.529 local terms energy: -256.523893 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -64.056 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -737.242717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.242717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.242717 (E_RNA) where: Base-Base interactions energy: -482.664 where: short stacking energy: -199.935 Base-Backbone interact. energy: 0.346 local terms energy: -254.924206 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -61.309 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -730.549854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.549854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.549854 (E_RNA) where: Base-Base interactions energy: -505.584 where: short stacking energy: -211.508 Base-Backbone interact. energy: -2.149 local terms energy: -222.816145 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -678.596880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.596880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596880 (E_RNA) where: Base-Base interactions energy: -455.866 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.851 local terms energy: -221.880003 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -48.733 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -603.084541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084541 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -180.915 Base-Backbone interact. energy: -1.516 local terms energy: -210.123070 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -541.867149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867149 (E_RNA) where: Base-Base interactions energy: -357.792 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.978 local terms energy: -183.096491 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -28.596 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -345.918217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.918217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918217 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -103.413 Base-Backbone interact. energy: -1.516 local terms energy: -149.130703 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -20.222 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -218.622404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.622404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.622404 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -70.509 Base-Backbone interact. energy: 1.779 local terms energy: -141.135181 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -918.812327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.812327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.812327 (E_RNA) where: Base-Base interactions energy: -634.901 where: short stacking energy: -259.672 Base-Backbone interact. energy: -0.994 local terms energy: -282.916752 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -78.711 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -885.361193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.361193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.361193 (E_RNA) where: Base-Base interactions energy: -617.171 where: short stacking energy: -252.900 Base-Backbone interact. energy: -1.856 local terms energy: -266.334250 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -799.304929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.304929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.304929 (E_RNA) where: Base-Base interactions energy: -548.541 where: short stacking energy: -226.742 Base-Backbone interact. energy: -2.994 local terms energy: -247.769459 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -764.304145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.304145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304145 (E_RNA) where: Base-Base interactions energy: -509.611 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.169 local terms energy: -254.524717 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -61.343 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -739.155657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.155657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.155657 (E_RNA) where: Base-Base interactions energy: -483.280 where: short stacking energy: -221.948 Base-Backbone interact. energy: -1.074 local terms energy: -254.801486 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -662.413312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.413312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.413312 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -209.590 Base-Backbone interact. energy: -0.280 local terms energy: -222.137131 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -57.786 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -641.964283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.964283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.964283 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.339 local terms energy: -202.502590 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -35.379 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -561.872884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872884 (E_RNA) where: Base-Base interactions energy: -365.882 where: short stacking energy: -169.973 Base-Backbone interact. energy: 0.149 local terms energy: -196.139452 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -351.224012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.224012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.224012 (E_RNA) where: Base-Base interactions energy: -185.781 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.568 local terms energy: -164.874810 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -219.363951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.363951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.363951 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -75.752 Base-Backbone interact. energy: -1.824 local terms energy: -132.245716 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: 7.346 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -934.198927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.198927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.198927 (E_RNA) where: Base-Base interactions energy: -640.259 where: short stacking energy: -278.396 Base-Backbone interact. energy: -0.317 local terms energy: -293.623011 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -81.286 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -885.018725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.018725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.018725 (E_RNA) where: Base-Base interactions energy: -610.392 where: short stacking energy: -257.547 Base-Backbone interact. energy: -2.301 local terms energy: -272.325906 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -72.892 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -799.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.451837 (E_RNA) where: Base-Base interactions energy: -558.340 where: short stacking energy: -229.323 Base-Backbone interact. energy: 0.107 local terms energy: -241.218902 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -57.241 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -786.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.441194 (E_RNA) where: Base-Base interactions energy: -553.778 where: short stacking energy: -228.145 Base-Backbone interact. energy: -1.530 local terms energy: -231.133167 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -59.233 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -715.694161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694161 (E_RNA) where: Base-Base interactions energy: -481.351 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.731 local terms energy: -233.611545 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -682.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.995614 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -202.199 Base-Backbone interact. energy: -0.643 local terms energy: -242.007306 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -56.746 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -583.789105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789105 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -176.338 Base-Backbone interact. energy: 0.320 local terms energy: -194.786307 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -624.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.283272 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -178.564 Base-Backbone interact. energy: 3.071 local terms energy: -187.560822 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.057 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -334.264242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.264242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.264242 (E_RNA) where: Base-Base interactions energy: -186.752 where: short stacking energy: -101.465 Base-Backbone interact. energy: 4.467 local terms energy: -151.979524 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -6.160 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -220.204824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204824 (E_RNA) where: Base-Base interactions energy: -72.710 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.204 local terms energy: -147.290996 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -4.353 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: 145 Temperature: 0.900000 Total energy: -916.681987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.681987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.681987 (E_RNA) where: Base-Base interactions energy: -631.498 where: short stacking energy: -270.478 Base-Backbone interact. energy: -1.252 local terms energy: -283.931993 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -80.516 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -876.985400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.985400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.985400 (E_RNA) where: Base-Base interactions energy: -601.890 where: short stacking energy: -248.912 Base-Backbone interact. energy: -2.134 local terms energy: -272.962051 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -815.274455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.274455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.274455 (E_RNA) where: Base-Base interactions energy: -550.959 where: short stacking energy: -245.722 Base-Backbone interact. energy: -0.158 local terms energy: -264.157537 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -69.684 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -801.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.689076 (E_RNA) where: Base-Base interactions energy: -559.989 where: short stacking energy: -227.358 Base-Backbone interact. energy: -1.044 local terms energy: -240.656282 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -56.731 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -731.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.260550 (E_RNA) where: Base-Base interactions energy: -503.816 where: short stacking energy: -226.184 Base-Backbone interact. energy: -1.068 local terms energy: -226.376132 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -652.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.603107 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -202.577 Base-Backbone interact. energy: -0.033 local terms energy: -213.790049 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -573.758820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758820 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -178.588 Base-Backbone interact. energy: 0.183 local terms energy: -200.848688 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -656.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.230328 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -193.219 Base-Backbone interact. energy: -2.550 local terms energy: -205.224542 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -45.824 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: 145 Temperature: 1.300000 Total energy: -350.693774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.693774 (E_RNA) where: Base-Base interactions energy: -183.482 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.024 local terms energy: -167.188206 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -16.103 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -228.385089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.385089 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -60.070 Base-Backbone interact. energy: 1.048 local terms energy: -159.572363 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -1.095 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: 146 Temperature: 0.900000 Total energy: -918.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.150540 (E_RNA) where: Base-Base interactions energy: -638.455 where: short stacking energy: -265.016 Base-Backbone interact. energy: 0.950 local terms energy: -280.645439 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -82.097 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -880.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.726489 (E_RNA) where: Base-Base interactions energy: -614.743 where: short stacking energy: -257.740 Base-Backbone interact. energy: 1.440 local terms energy: -267.424070 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -795.273755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.273755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.273755 (E_RNA) where: Base-Base interactions energy: -546.077 where: short stacking energy: -229.223 Base-Backbone interact. energy: -0.501 local terms energy: -248.695186 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -55.922 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: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -773.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.369035 (E_RNA) where: Base-Base interactions energy: -536.201 where: short stacking energy: -201.036 Base-Backbone interact. energy: 3.001 local terms energy: -240.169390 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -31.983 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: 146 Temperature: 1.100000 Total energy: -745.555412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.555412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.555412 (E_RNA) where: Base-Base interactions energy: -487.967 where: short stacking energy: -209.466 Base-Backbone interact. energy: -0.383 local terms energy: -257.206234 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -65.102 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -658.405546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.405546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.405546 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -191.845 Base-Backbone interact. energy: -1.274 local terms energy: -222.583912 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.397 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -636.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.879185 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -192.629 Base-Backbone interact. energy: -0.747 local terms energy: -211.102034 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -542.989359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989359 (E_RNA) where: Base-Base interactions energy: -355.954 where: short stacking energy: -159.969 Base-Backbone interact. energy: -1.405 local terms energy: -185.630347 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -34.031 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -336.225512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.225512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.225512 (E_RNA) where: Base-Base interactions energy: -165.533 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.869 local terms energy: -169.823136 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -10.606 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -232.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.006323 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.743 local terms energy: -152.552108 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -904.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.379078 (E_RNA) where: Base-Base interactions energy: -620.873 where: short stacking energy: -255.709 Base-Backbone interact. energy: -1.909 local terms energy: -281.596913 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -74.643 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -868.492631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.492631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.492631 (E_RNA) where: Base-Base interactions energy: -599.101 where: short stacking energy: -249.067 Base-Backbone interact. energy: -1.671 local terms energy: -267.720512 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -808.054688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.054688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.054688 (E_RNA) where: Base-Base interactions energy: -560.655 where: short stacking energy: -240.824 Base-Backbone interact. energy: 1.099 local terms energy: -248.498794 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -39.647 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -781.104233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.104233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.104233 (E_RNA) where: Base-Base interactions energy: -523.102 where: short stacking energy: -205.573 Base-Backbone interact. energy: -1.668 local terms energy: -256.333567 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -38.890 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -717.648577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.648577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.648577 (E_RNA) where: Base-Base interactions energy: -460.801 where: short stacking energy: -202.703 Base-Backbone interact. energy: -1.326 local terms energy: -255.521010 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -672.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.390720 (E_RNA) where: Base-Base interactions energy: -448.399 where: short stacking energy: -206.183 Base-Backbone interact. energy: -0.436 local terms energy: -223.556225 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -55.164 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -638.210377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.210377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.210377 (E_RNA) where: Base-Base interactions energy: -451.597 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.334 local terms energy: -186.279278 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -565.513214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513214 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -157.732 Base-Backbone interact. energy: -1.710 local terms energy: -212.095433 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -31.286 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -352.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350969 (E_RNA) where: Base-Base interactions energy: -180.999 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.631 local terms energy: -170.720166 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -10.756 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -212.022648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.022648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.022648 (E_RNA) where: Base-Base interactions energy: -77.910 where: short stacking energy: -66.116 Base-Backbone interact. energy: 2.213 local terms energy: -136.325478 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 14.346 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -916.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.798861 (E_RNA) where: Base-Base interactions energy: -648.356 where: short stacking energy: -271.141 Base-Backbone interact. energy: 0.545 local terms energy: -268.988097 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -43.318 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -886.834020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.834020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.834020 (E_RNA) where: Base-Base interactions energy: -601.908 where: short stacking energy: -253.774 Base-Backbone interact. energy: -1.410 local terms energy: -283.516088 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -41.013 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -803.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.828335 (E_RNA) where: Base-Base interactions energy: -553.934 where: short stacking energy: -217.948 Base-Backbone interact. energy: -0.840 local terms energy: -249.055284 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -33.272 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -770.469635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.469635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.469635 (E_RNA) where: Base-Base interactions energy: -551.313 where: short stacking energy: -223.179 Base-Backbone interact. energy: -0.884 local terms energy: -218.272857 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -59.343 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: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -696.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.828865 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -201.196 Base-Backbone interact. energy: -1.459 local terms energy: -247.178716 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -57.063 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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -680.719919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.719919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.719919 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -205.729 Base-Backbone interact. energy: -0.566 local terms energy: -241.991189 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -59.836 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -672.312896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.312896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.312896 (E_RNA) where: Base-Base interactions energy: -463.262 where: short stacking energy: -169.582 Base-Backbone interact. energy: 0.254 local terms energy: -209.304810 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -42.279 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -568.706060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706060 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.194 local terms energy: -205.604893 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -336.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494228 (E_RNA) where: Base-Base interactions energy: -166.464 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.728 local terms energy: -169.302060 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -230.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.701528 (E_RNA) where: Base-Base interactions energy: -90.235 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.098 local terms energy: -140.368439 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 3.792 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -904.511902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.511902 (E_RNA) where: Base-Base interactions energy: -641.495 where: short stacking energy: -257.400 Base-Backbone interact. energy: -0.341 local terms energy: -262.675421 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -72.535 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -883.716617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.716617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.716617 (E_RNA) where: Base-Base interactions energy: -609.082 where: short stacking energy: -252.400 Base-Backbone interact. energy: -1.210 local terms energy: -273.424093 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -76.618 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -794.040736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.040736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.040736 (E_RNA) where: Base-Base interactions energy: -551.362 where: short stacking energy: -225.692 Base-Backbone interact. energy: 2.403 local terms energy: -245.081981 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -748.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.249320 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -231.735 Base-Backbone interact. energy: -0.365 local terms energy: -248.519604 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -723.704881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.704881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704881 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -232.051 Base-Backbone interact. energy: -0.524 local terms energy: -244.851527 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -64.359 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -697.195544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195544 (E_RNA) where: Base-Base interactions energy: -469.397 where: short stacking energy: -194.761 Base-Backbone interact. energy: 1.364 local terms energy: -229.162487 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -52.674 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -655.522748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.522748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.522748 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -192.710 Base-Backbone interact. energy: -1.384 local terms energy: -212.342657 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -55.820 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -537.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984778 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -148.324 Base-Backbone interact. energy: -1.369 local terms energy: -198.152336 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -34.838 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -326.188141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.188141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.188141 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.205 local terms energy: -158.878907 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -231.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.174419 (E_RNA) where: Base-Base interactions energy: -104.020 where: short stacking energy: -79.016 Base-Backbone interact. energy: -1.251 local terms energy: -125.902997 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: 6.497 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -919.727114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.727114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.727114 (E_RNA) where: Base-Base interactions energy: -653.253 where: short stacking energy: -273.388 Base-Backbone interact. energy: -1.943 local terms energy: -264.530384 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -79.110 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -874.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.000901 (E_RNA) where: Base-Base interactions energy: -597.352 where: short stacking energy: -257.989 Base-Backbone interact. energy: 1.400 local terms energy: -278.049713 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -41.179 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -814.154921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.154921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.154921 (E_RNA) where: Base-Base interactions energy: -560.379 where: short stacking energy: -241.554 Base-Backbone interact. energy: -0.867 local terms energy: -252.909151 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -67.805 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -764.167578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.167578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.167578 (E_RNA) where: Base-Base interactions energy: -509.781 where: short stacking energy: -223.289 Base-Backbone interact. energy: 0.654 local terms energy: -255.040693 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -70.167 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -704.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.819078 (E_RNA) where: Base-Base interactions energy: -470.130 where: short stacking energy: -205.492 Base-Backbone interact. energy: -0.409 local terms energy: -234.280553 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -50.694 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -689.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.213728 (E_RNA) where: Base-Base interactions energy: -461.599 where: short stacking energy: -194.994 Base-Backbone interact. energy: -1.138 local terms energy: -226.476589 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -49.464 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -644.634246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.634246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.634246 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -200.710 Base-Backbone interact. energy: -0.364 local terms energy: -227.158836 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -518.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598766 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.361 local terms energy: -195.789863 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.501 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -329.038989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.038989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038989 (E_RNA) where: Base-Base interactions energy: -175.833 where: short stacking energy: -92.760 Base-Backbone interact. energy: 0.279 local terms energy: -153.484818 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -29.906 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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -232.161604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161604 (E_RNA) where: Base-Base interactions energy: -123.645 where: short stacking energy: -88.405 Base-Backbone interact. energy: 1.436 local terms energy: -109.953022 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 4.130 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -903.514457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.514457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.514457 (E_RNA) where: Base-Base interactions energy: -631.616 where: short stacking energy: -259.704 Base-Backbone interact. energy: -0.045 local terms energy: -271.852995 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -80.158 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -866.883104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.883104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.883104 (E_RNA) where: Base-Base interactions energy: -583.807 where: short stacking energy: -247.197 Base-Backbone interact. energy: -0.166 local terms energy: -282.910110 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -68.395 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -828.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.555474 (E_RNA) where: Base-Base interactions energy: -559.725 where: short stacking energy: -237.833 Base-Backbone interact. energy: 0.822 local terms energy: -269.652653 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -74.031 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -779.942391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.942391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.942391 (E_RNA) where: Base-Base interactions energy: -515.140 where: short stacking energy: -226.999 Base-Backbone interact. energy: 0.580 local terms energy: -265.383251 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -68.006 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -711.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.590174 (E_RNA) where: Base-Base interactions energy: -480.932 where: short stacking energy: -207.134 Base-Backbone interact. energy: -1.332 local terms energy: -229.326678 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -61.078 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -706.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.289791 (E_RNA) where: Base-Base interactions energy: -483.818 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.468 local terms energy: -222.003999 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -607.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070803 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.032 local terms energy: -226.369996 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.440 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: 151 Temperature: 1.250000 Total energy: -493.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710302 (E_RNA) where: Base-Base interactions energy: -312.070 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.317 local terms energy: -181.322986 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -18.599 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -371.189828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189828 (E_RNA) where: Base-Base interactions energy: -185.747 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.432 local terms energy: -185.011610 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -18.418 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -282.189922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.189922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.189922 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -79.465 Base-Backbone interact. energy: 1.078 local terms energy: -139.346565 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: 2.256 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -885.193333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.193333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.193333 (E_RNA) where: Base-Base interactions energy: -616.550 where: short stacking energy: -260.010 Base-Backbone interact. energy: -1.803 local terms energy: -266.839438 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -65.165 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -889.496522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.496522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.496522 (E_RNA) where: Base-Base interactions energy: -614.544 where: short stacking energy: -261.612 Base-Backbone interact. energy: -0.812 local terms energy: -274.140192 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -75.276 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -820.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.941201 (E_RNA) where: Base-Base interactions energy: -555.110 where: short stacking energy: -250.074 Base-Backbone interact. energy: 0.356 local terms energy: -266.187781 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -71.527 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -796.400312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.400312 (E_RNA) where: Base-Base interactions energy: -542.463 where: short stacking energy: -232.204 Base-Backbone interact. energy: -0.808 local terms energy: -253.128490 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -68.220 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -685.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.772920 (E_RNA) where: Base-Base interactions energy: -462.795 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.325 local terms energy: -222.653456 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -649.244064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.244064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.244064 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -209.448 Base-Backbone interact. energy: -0.886 local terms energy: -213.109444 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -48.937 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -479.838253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.838253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.838253 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -135.622 Base-Backbone interact. energy: -1.990 local terms energy: -198.995308 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -580.482385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482385 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.335 local terms energy: -195.065236 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -39.538 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -344.740599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.740599 (E_RNA) where: Base-Base interactions energy: -188.261 where: short stacking energy: -96.430 Base-Backbone interact. energy: 1.641 local terms energy: -158.119794 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -230.764693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.764693 (E_RNA) where: Base-Base interactions energy: -84.139 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.985 local terms energy: -145.640467 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -3.230 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -898.293078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.293078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.293078 (E_RNA) where: Base-Base interactions energy: -623.958 where: short stacking energy: -263.102 Base-Backbone interact. energy: -1.746 local terms energy: -272.588740 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -887.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.971701 (E_RNA) where: Base-Base interactions energy: -611.238 where: short stacking energy: -261.799 Base-Backbone interact. energy: -1.388 local terms energy: -275.345938 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -79.881 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -807.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.999597 (E_RNA) where: Base-Base interactions energy: -542.099 where: short stacking energy: -242.404 Base-Backbone interact. energy: -1.399 local terms energy: -264.501150 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -74.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -797.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.703001 (E_RNA) where: Base-Base interactions energy: -541.135 where: short stacking energy: -231.453 Base-Backbone interact. energy: -1.951 local terms energy: -254.617200 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -692.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.826495 (E_RNA) where: Base-Base interactions energy: -471.097 where: short stacking energy: -188.813 Base-Backbone interact. energy: -0.996 local terms energy: -220.732900 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.765 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -599.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677788 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -161.377 Base-Backbone interact. energy: -1.322 local terms energy: -210.804736 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -39.815 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -500.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667457 (E_RNA) where: Base-Base interactions energy: -300.824 where: short stacking energy: -141.419 Base-Backbone interact. energy: 0.008 local terms energy: -199.851212 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -24.064 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -555.554668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554668 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -154.850 Base-Backbone interact. energy: 0.196 local terms energy: -211.714049 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.306 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -350.079365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079365 (E_RNA) where: Base-Base interactions energy: -197.950 where: short stacking energy: -109.341 Base-Backbone interact. energy: -1.468 local terms energy: -150.660630 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -10.365 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -231.625618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625618 (E_RNA) where: Base-Base interactions energy: -79.649 where: short stacking energy: -79.820 Base-Backbone interact. energy: 1.750 local terms energy: -153.726687 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -892.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.683533 (E_RNA) where: Base-Base interactions energy: -621.351 where: short stacking energy: -262.292 Base-Backbone interact. energy: -1.430 local terms energy: -269.903072 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -874.510703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.510703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510703 (E_RNA) where: Base-Base interactions energy: -612.182 where: short stacking energy: -262.637 Base-Backbone interact. energy: -0.913 local terms energy: -261.415793 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -45.920 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -822.710541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.710541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.710541 (E_RNA) where: Base-Base interactions energy: -568.989 where: short stacking energy: -238.016 Base-Backbone interact. energy: -1.967 local terms energy: -251.754542 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -774.610263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.610263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.610263 (E_RNA) where: Base-Base interactions energy: -526.879 where: short stacking energy: -237.010 Base-Backbone interact. energy: -1.325 local terms energy: -246.406440 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -66.055 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: 154 Temperature: 1.100000 Total energy: -717.544860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.544860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.544860 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -198.482 Base-Backbone interact. energy: -1.122 local terms energy: -231.438150 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.200 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -601.033598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033598 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -183.890 Base-Backbone interact. energy: -0.650 local terms energy: -221.400689 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -640.483326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.483326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.483326 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.233 local terms energy: -208.967824 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -47.289 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -480.249052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.249052 (E_RNA) where: Base-Base interactions energy: -277.991 where: short stacking energy: -124.672 Base-Backbone interact. energy: -1.427 local terms energy: -200.830971 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -18.714 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: 154 Temperature: 1.300000 Total energy: -324.275538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.275538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275538 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -100.993 Base-Backbone interact. energy: 0.221 local terms energy: -155.265389 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -13.555 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -224.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.871609 (E_RNA) where: Base-Base interactions energy: -85.136 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.573 local terms energy: -139.163057 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -0.657 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: 155 Temperature: 0.900000 Total energy: -891.907771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.907771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.907771 (E_RNA) where: Base-Base interactions energy: -610.972 where: short stacking energy: -256.351 Base-Backbone interact. energy: -2.058 local terms energy: -278.878609 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -874.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.678038 (E_RNA) where: Base-Base interactions energy: -605.427 where: short stacking energy: -246.791 Base-Backbone interact. energy: -0.238 local terms energy: -269.012882 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -820.319039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.319039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.319039 (E_RNA) where: Base-Base interactions energy: -561.269 where: short stacking energy: -244.300 Base-Backbone interact. energy: 0.350 local terms energy: -259.399241 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -42.621 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -736.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.594521 (E_RNA) where: Base-Base interactions energy: -498.864 where: short stacking energy: -223.626 Base-Backbone interact. energy: -0.080 local terms energy: -237.650849 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -66.108 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -718.090503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.090503 (E_RNA) where: Base-Base interactions energy: -485.271 where: short stacking energy: -198.612 Base-Backbone interact. energy: -0.918 local terms energy: -231.902031 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -53.559 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -667.841679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.841679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.841679 (E_RNA) where: Base-Base interactions energy: -460.506 where: short stacking energy: -196.219 Base-Backbone interact. energy: 2.306 local terms energy: -209.641709 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -55.660 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -563.234786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234786 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -162.925 Base-Backbone interact. energy: -2.440 local terms energy: -209.634806 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -471.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197845 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.438 local terms energy: -193.788963 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -22.209 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -352.229694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229694 (E_RNA) where: Base-Base interactions energy: -192.964 where: short stacking energy: -112.462 Base-Backbone interact. energy: 3.236 local terms energy: -162.502433 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -14.983 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -225.839631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.839631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.839631 (E_RNA) where: Base-Base interactions energy: -84.607 where: short stacking energy: -63.875 Base-Backbone interact. energy: -1.058 local terms energy: -140.174699 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: 14.142 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -893.365994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.365994 (E_RNA) where: Base-Base interactions energy: -618.970 where: short stacking energy: -259.802 Base-Backbone interact. energy: -1.181 local terms energy: -273.215189 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -68.108 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -883.133746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.133746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.133746 (E_RNA) where: Base-Base interactions energy: -610.049 where: short stacking energy: -264.358 Base-Backbone interact. energy: -0.912 local terms energy: -272.172921 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.813 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -813.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.827630 (E_RNA) where: Base-Base interactions energy: -538.857 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.811 local terms energy: -274.159747 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -762.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.434297 (E_RNA) where: Base-Base interactions energy: -505.701 where: short stacking energy: -218.288 Base-Backbone interact. energy: -0.442 local terms energy: -256.291264 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -719.718375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.718375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.718375 (E_RNA) where: Base-Base interactions energy: -497.593 where: short stacking energy: -202.292 Base-Backbone interact. energy: -0.546 local terms energy: -221.579130 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -55.727 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -683.438643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.438643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.438643 (E_RNA) where: Base-Base interactions energy: -456.282 where: short stacking energy: -202.774 Base-Backbone interact. energy: -0.663 local terms energy: -226.493899 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -57.066 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: 156 Temperature: 1.200000 Total energy: -561.498683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498683 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -168.626 Base-Backbone interact. energy: 0.978 local terms energy: -202.595005 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -468.670076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.670076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.670076 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.054 local terms energy: -193.765013 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -21.474 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -337.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.975876 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -115.834 Base-Backbone interact. energy: 3.380 local terms energy: -152.111903 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -10.919 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -225.595467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.595467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.595467 (E_RNA) where: Base-Base interactions energy: -94.945 where: short stacking energy: -75.112 Base-Backbone interact. energy: 0.809 local terms energy: -131.459644 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 3.559 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -909.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.736002 (E_RNA) where: Base-Base interactions energy: -634.131 where: short stacking energy: -253.163 Base-Backbone interact. energy: -2.996 local terms energy: -272.609412 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -886.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.014030 (E_RNA) where: Base-Base interactions energy: -608.351 where: short stacking energy: -258.884 Base-Backbone interact. energy: -0.009 local terms energy: -277.654093 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -75.103 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -814.729633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.729633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.729633 (E_RNA) where: Base-Base interactions energy: -550.797 where: short stacking energy: -234.820 Base-Backbone interact. energy: -0.536 local terms energy: -263.396170 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -70.033 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -752.588127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.588127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.588127 (E_RNA) where: Base-Base interactions energy: -497.424 where: short stacking energy: -216.462 Base-Backbone interact. energy: -1.177 local terms energy: -253.986253 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -40.299 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -755.171340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.171340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.171340 (E_RNA) where: Base-Base interactions energy: -521.908 where: short stacking energy: -221.947 Base-Backbone interact. energy: -0.923 local terms energy: -232.340494 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -660.982405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.982405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.982405 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -194.778 Base-Backbone interact. energy: -1.495 local terms energy: -230.239170 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -55.355 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -531.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231450 (E_RNA) where: Base-Base interactions energy: -322.224 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.787 local terms energy: -208.220171 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -34.547 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -474.338742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.338742 (E_RNA) where: Base-Base interactions energy: -308.569 where: short stacking energy: -156.841 Base-Backbone interact. energy: 1.165 local terms energy: -166.935261 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -332.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885997 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.297 local terms energy: -168.638625 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -231.422126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422126 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -55.807 Base-Backbone interact. energy: -1.201 local terms energy: -167.323886 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: 4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -892.941510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.941510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.941510 (E_RNA) where: Base-Base interactions energy: -609.403 where: short stacking energy: -261.427 Base-Backbone interact. energy: -1.287 local terms energy: -282.252084 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -73.647 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -892.434566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.434566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.434566 (E_RNA) where: Base-Base interactions energy: -614.291 where: short stacking energy: -270.369 Base-Backbone interact. energy: -1.339 local terms energy: -276.805068 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -808.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.153879 (E_RNA) where: Base-Base interactions energy: -538.504 where: short stacking energy: -246.693 Base-Backbone interact. energy: 0.485 local terms energy: -270.134722 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -72.095 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -747.941560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.941560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.941560 (E_RNA) where: Base-Base interactions energy: -509.603 where: short stacking energy: -214.211 Base-Backbone interact. energy: -2.112 local terms energy: -236.226276 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -58.171 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -748.272836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.272836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.272836 (E_RNA) where: Base-Base interactions energy: -500.223 where: short stacking energy: -219.270 Base-Backbone interact. energy: -2.457 local terms energy: -245.592415 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -62.314 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -650.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534174 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -188.940 Base-Backbone interact. energy: -0.864 local terms energy: -235.475780 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.093 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -595.211923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211923 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -170.961 Base-Backbone interact. energy: -1.009 local terms energy: -210.653230 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -37.008 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -478.223123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.223123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223123 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.483 local terms energy: -173.136744 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -25.265 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -332.572256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.572256 (E_RNA) where: Base-Base interactions energy: -168.248 where: short stacking energy: -113.091 Base-Backbone interact. energy: 0.147 local terms energy: -164.471450 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -14.390 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -259.685036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.685036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685036 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.393 local terms energy: -127.901312 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -1.640 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -901.620529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.620529 (E_RNA) where: Base-Base interactions energy: -624.422 where: short stacking energy: -252.669 Base-Backbone interact. energy: -2.282 local terms energy: -274.916417 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -67.606 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: 159 Temperature: 0.950000 Total energy: -893.479792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.479792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.479792 (E_RNA) where: Base-Base interactions energy: -619.656 where: short stacking energy: -254.774 Base-Backbone interact. energy: 0.736 local terms energy: -274.559719 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -73.576 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -792.071842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.071842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.071842 (E_RNA) where: Base-Base interactions energy: -537.847 where: short stacking energy: -227.389 Base-Backbone interact. energy: 0.790 local terms energy: -255.014675 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -765.537525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.537525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.537525 (E_RNA) where: Base-Base interactions energy: -521.548 where: short stacking energy: -209.115 Base-Backbone interact. energy: -0.530 local terms energy: -243.459269 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -57.112 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -735.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.267371 (E_RNA) where: Base-Base interactions energy: -482.027 where: short stacking energy: -221.244 Base-Backbone interact. energy: -0.473 local terms energy: -252.766823 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -66.484 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -600.503537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503537 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.941 local terms energy: -220.076698 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -611.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527413 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -184.030 Base-Backbone interact. energy: -0.416 local terms energy: -214.572647 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -473.055843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.055843 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -147.173 Base-Backbone interact. energy: 2.295 local terms energy: -185.230149 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -26.868 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -330.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.009790 (E_RNA) where: Base-Base interactions energy: -169.314 where: short stacking energy: -95.628 Base-Backbone interact. energy: -1.355 local terms energy: -159.340696 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -8.883 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -280.695296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.695296 (E_RNA) where: Base-Base interactions energy: -124.740 where: short stacking energy: -76.241 Base-Backbone interact. energy: -1.251 local terms energy: -154.704962 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -1.738 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -885.766917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.766917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.766917 (E_RNA) where: Base-Base interactions energy: -605.217 where: short stacking energy: -244.502 Base-Backbone interact. energy: -0.121 local terms energy: -280.428480 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -881.546420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.546420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.546420 (E_RNA) where: Base-Base interactions energy: -622.183 where: short stacking energy: -254.186 Base-Backbone interact. energy: -3.655 local terms energy: -255.708913 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -64.820 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -802.672054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.672054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.672054 (E_RNA) where: Base-Base interactions energy: -556.585 where: short stacking energy: -213.036 Base-Backbone interact. energy: -1.058 local terms energy: -245.028833 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -63.821 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -741.905017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.905017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.905017 (E_RNA) where: Base-Base interactions energy: -498.401 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.232 local terms energy: -243.271623 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -59.235 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -710.992502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.992502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.992502 (E_RNA) where: Base-Base interactions energy: -465.716 where: short stacking energy: -204.730 Base-Backbone interact. energy: -1.259 local terms energy: -244.017088 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -57.293 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: 160 Temperature: 1.150000 Total energy: -619.495992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.495992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.495992 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -178.009 Base-Backbone interact. energy: 1.042 local terms energy: -206.652071 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -44.177 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -557.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.331504 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.567 local terms energy: -194.831390 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -34.765 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -496.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103597 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.998 local terms energy: -185.077557 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -31.950 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -341.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.160480 (E_RNA) where: Base-Base interactions energy: -164.485 where: short stacking energy: -101.792 Base-Backbone interact. energy: 2.612 local terms energy: -179.287283 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -24.150 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -270.907138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.907138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.907138 (E_RNA) where: Base-Base interactions energy: -115.573 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.162 local terms energy: -155.172100 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -890.679058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.679058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.679058 (E_RNA) where: Base-Base interactions energy: -630.279 where: short stacking energy: -252.875 Base-Backbone interact. energy: -1.791 local terms energy: -258.608821 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -872.023219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.023219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.023219 (E_RNA) where: Base-Base interactions energy: -608.058 where: short stacking energy: -250.195 Base-Backbone interact. energy: -1.981 local terms energy: -261.984172 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -38.209 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -821.867714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.867714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.867714 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.660 local terms energy: -263.270122 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -69.947 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -739.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.682504 (E_RNA) where: Base-Base interactions energy: -512.773 where: short stacking energy: -214.339 Base-Backbone interact. energy: 1.105 local terms energy: -228.014064 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -61.463 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -730.309556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.309556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.309556 (E_RNA) where: Base-Base interactions energy: -500.599 where: short stacking energy: -218.814 Base-Backbone interact. energy: -0.143 local terms energy: -229.567509 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -607.118160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118160 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -194.934 Base-Backbone interact. energy: 0.586 local terms energy: -208.101598 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -629.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652805 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.207 local terms energy: -220.321982 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -505.041217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041217 (E_RNA) where: Base-Base interactions energy: -338.572 where: short stacking energy: -148.496 Base-Backbone interact. energy: 3.432 local terms energy: -169.901069 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -16.019 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -333.428763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.428763 (E_RNA) where: Base-Base interactions energy: -160.891 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.781 local terms energy: -171.756601 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -31.195 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -224.977661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.977661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977661 (E_RNA) where: Base-Base interactions energy: -80.888 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.101 local terms energy: -143.988367 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -885.658578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.658578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.658578 (E_RNA) where: Base-Base interactions energy: -612.322 where: short stacking energy: -248.454 Base-Backbone interact. energy: -1.899 local terms energy: -271.437063 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -70.783 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -893.872232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.872232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.872232 (E_RNA) where: Base-Base interactions energy: -602.214 where: short stacking energy: -256.457 Base-Backbone interact. energy: -1.282 local terms energy: -290.376046 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -79.984 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -818.910859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.910859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.910859 (E_RNA) where: Base-Base interactions energy: -570.621 where: short stacking energy: -239.071 Base-Backbone interact. energy: -0.409 local terms energy: -247.880629 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -63.423 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -715.643359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.643359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.643359 (E_RNA) where: Base-Base interactions energy: -489.277 where: short stacking energy: -189.285 Base-Backbone interact. energy: -2.405 local terms energy: -223.961461 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -734.457005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.457005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.457005 (E_RNA) where: Base-Base interactions energy: -501.216 where: short stacking energy: -204.312 Base-Backbone interact. energy: -0.603 local terms energy: -232.637862 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -52.906 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -592.100610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100610 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -185.980 Base-Backbone interact. energy: -1.749 local terms energy: -198.886481 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -597.000892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000892 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.455 local terms energy: -211.996503 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -553.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629884 (E_RNA) where: Base-Base interactions energy: -371.108 where: short stacking energy: -151.609 Base-Backbone interact. energy: 2.544 local terms energy: -185.065830 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -44.028 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -342.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.010512 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -96.692 Base-Backbone interact. energy: -2.110 local terms energy: -156.365806 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -1.867 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -208.967387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.967387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.967387 (E_RNA) where: Base-Base interactions energy: -59.224 where: short stacking energy: -58.406 Base-Backbone interact. energy: 1.550 local terms energy: -151.293679 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 7.946 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -893.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.810476 (E_RNA) where: Base-Base interactions energy: -617.805 where: short stacking energy: -267.202 Base-Backbone interact. energy: -2.378 local terms energy: -273.627536 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -74.201 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -876.603588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.603588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.603588 (E_RNA) where: Base-Base interactions energy: -598.849 where: short stacking energy: -249.127 Base-Backbone interact. energy: -1.108 local terms energy: -276.646370 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -78.524 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -804.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.575641 (E_RNA) where: Base-Base interactions energy: -576.982 where: short stacking energy: -248.279 Base-Backbone interact. energy: -1.902 local terms energy: -225.692093 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -758.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.523969 (E_RNA) where: Base-Base interactions energy: -518.284 where: short stacking energy: -213.698 Base-Backbone interact. energy: -1.036 local terms energy: -239.203950 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -704.680160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.680160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.680160 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -203.364 Base-Backbone interact. energy: -0.294 local terms energy: -230.584457 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -624.062793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.062793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.062793 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -197.284 Base-Backbone interact. energy: -1.459 local terms energy: -204.054022 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -53.539 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -590.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896253 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -157.593 Base-Backbone interact. energy: 1.408 local terms energy: -212.674685 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -561.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067697 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.112 local terms energy: -181.809857 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -331.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.402095 (E_RNA) where: Base-Base interactions energy: -174.895 where: short stacking energy: -77.654 Base-Backbone interact. energy: 4.056 local terms energy: -160.562808 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -13.693 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -209.259839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.259839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.259839 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.944 local terms energy: -137.529971 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: 10.118 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -907.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.554896 (E_RNA) where: Base-Base interactions energy: -626.229 where: short stacking energy: -260.884 Base-Backbone interact. energy: -2.411 local terms energy: -278.914855 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -82.141 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -868.668414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.668414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.668414 (E_RNA) where: Base-Base interactions energy: -603.876 where: short stacking energy: -240.561 Base-Backbone interact. energy: -0.415 local terms energy: -264.377452 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -71.093 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -799.609438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.609438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.609438 (E_RNA) where: Base-Base interactions energy: -534.447 where: short stacking energy: -234.870 Base-Backbone interact. energy: -2.027 local terms energy: -263.135492 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -65.947 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -762.554722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.554722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554722 (E_RNA) where: Base-Base interactions energy: -498.734 where: short stacking energy: -218.096 Base-Backbone interact. energy: -0.325 local terms energy: -263.496107 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -634.066465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.066465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066465 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -208.269 Base-Backbone interact. energy: -1.760 local terms energy: -215.038733 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -56.655 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -664.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.593699 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.507 local terms energy: -211.454906 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -608.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271734 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.906 local terms energy: -222.983931 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -553.151271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151271 (E_RNA) where: Base-Base interactions energy: -349.214 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.637 local terms energy: -203.300515 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -36.698 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -355.702647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.702647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702647 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -115.923 Base-Backbone interact. energy: -1.116 local terms energy: -155.060917 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -17.669 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -253.246394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.246394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.246394 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.532 local terms energy: -139.453370 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: 3.856 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -908.923476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.923476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.923476 (E_RNA) where: Base-Base interactions energy: -631.042 where: short stacking energy: -277.655 Base-Backbone interact. energy: -1.413 local terms energy: -276.468857 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -890.213281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.213281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.213281 (E_RNA) where: Base-Base interactions energy: -627.908 where: short stacking energy: -267.831 Base-Backbone interact. energy: 1.172 local terms energy: -263.477093 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -65.947 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -813.599605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.599605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.599605 (E_RNA) where: Base-Base interactions energy: -560.930 where: short stacking energy: -231.801 Base-Backbone interact. energy: 3.048 local terms energy: -255.717711 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -70.408 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: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -740.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.253182 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -203.159 Base-Backbone interact. energy: 0.551 local terms energy: -241.919787 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -62.552 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -669.408781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.408781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.408781 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -197.618 Base-Backbone interact. energy: -0.999 local terms energy: -227.973719 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -55.939 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -656.381129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.381129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381129 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -192.615 Base-Backbone interact. energy: 0.047 local terms energy: -212.488997 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -599.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.911097 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -178.363 Base-Backbone interact. energy: -0.392 local terms energy: -220.392581 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -46.207 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -544.053307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053307 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -149.157 Base-Backbone interact. energy: -1.200 local terms energy: -189.125116 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -34.680 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -367.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837428 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.351 local terms energy: -166.788798 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -10.466 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -221.479091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479091 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -57.962 Base-Backbone interact. energy: -1.393 local terms energy: -136.165849 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: 7.073 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -907.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.181354 (E_RNA) where: Base-Base interactions energy: -633.070 where: short stacking energy: -271.852 Base-Backbone interact. energy: -1.063 local terms energy: -273.048458 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -68.880 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -894.044431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.044431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.044431 (E_RNA) where: Base-Base interactions energy: -624.902 where: short stacking energy: -262.331 Base-Backbone interact. energy: -2.580 local terms energy: -266.562286 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -78.255 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -789.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.567354 (E_RNA) where: Base-Base interactions energy: -525.478 where: short stacking energy: -225.835 Base-Backbone interact. energy: 2.244 local terms energy: -266.332404 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -742.724701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.724701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.724701 (E_RNA) where: Base-Base interactions energy: -508.777 where: short stacking energy: -206.066 Base-Backbone interact. energy: -0.703 local terms energy: -233.245137 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -37.347 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -681.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.240188 (E_RNA) where: Base-Base interactions energy: -470.827 where: short stacking energy: -189.451 Base-Backbone interact. energy: 0.564 local terms energy: -210.977458 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -50.216 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -615.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389049 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -195.801 Base-Backbone interact. energy: 0.663 local terms energy: -215.078519 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -52.646 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -573.987180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987180 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.413 local terms energy: -196.035665 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -35.533 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -521.519155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519155 (E_RNA) where: Base-Base interactions energy: -333.746 where: short stacking energy: -156.056 Base-Backbone interact. energy: -1.873 local terms energy: -185.900407 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -32.791 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -347.645288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.645288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.645288 (E_RNA) where: Base-Base interactions energy: -182.471 where: short stacking energy: -114.853 Base-Backbone interact. energy: 1.600 local terms energy: -166.774354 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -208.657503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.657503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.657503 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -61.651 Base-Backbone interact. energy: 3.128 local terms energy: -123.919370 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: 2.692 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -883.875207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.875207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.875207 (E_RNA) where: Base-Base interactions energy: -616.179 where: short stacking energy: -266.949 Base-Backbone interact. energy: -0.242 local terms energy: -267.454821 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -68.824 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: 167 Temperature: 0.950000 Total energy: -887.925592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.925592 (E_RNA) where: Base-Base interactions energy: -614.178 where: short stacking energy: -254.878 Base-Backbone interact. energy: 0.137 local terms energy: -273.885143 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -78.575 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -796.853488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.853488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.853488 (E_RNA) where: Base-Base interactions energy: -536.247 where: short stacking energy: -232.780 Base-Backbone interact. energy: 0.768 local terms energy: -261.374497 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -69.327 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -747.260920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.260920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.260920 (E_RNA) where: Base-Base interactions energy: -508.503 where: short stacking energy: -223.645 Base-Backbone interact. energy: -0.962 local terms energy: -237.796126 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -57.890 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -686.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.421225 (E_RNA) where: Base-Base interactions energy: -457.523 where: short stacking energy: -200.385 Base-Backbone interact. energy: 0.883 local terms energy: -229.781538 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -44.193 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -635.559039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.559039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559039 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -182.231 Base-Backbone interact. energy: -1.210 local terms energy: -211.249506 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -46.335 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -586.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304613 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.583 local terms energy: -203.144025 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -574.066448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066448 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.311 local terms energy: -204.424308 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.115 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -360.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.420179 (E_RNA) where: Base-Base interactions energy: -193.763 where: short stacking energy: -126.483 Base-Backbone interact. energy: -1.001 local terms energy: -165.656090 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -19.191 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -214.511039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.511039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511039 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -60.905 Base-Backbone interact. energy: 0.259 local terms energy: -148.623537 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: 7.912 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -902.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.672700 (E_RNA) where: Base-Base interactions energy: -615.324 where: short stacking energy: -261.267 Base-Backbone interact. energy: -1.589 local terms energy: -285.759523 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -74.597 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -876.958286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.958286 (E_RNA) where: Base-Base interactions energy: -614.192 where: short stacking energy: -257.223 Base-Backbone interact. energy: -0.768 local terms energy: -261.998556 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -768.105116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.105116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.105116 (E_RNA) where: Base-Base interactions energy: -502.165 where: short stacking energy: -218.804 Base-Backbone interact. energy: -1.789 local terms energy: -264.151439 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -68.711 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -769.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.283386 (E_RNA) where: Base-Base interactions energy: -523.531 where: short stacking energy: -211.705 Base-Backbone interact. energy: -0.201 local terms energy: -245.550892 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -693.481763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.481763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.481763 (E_RNA) where: Base-Base interactions energy: -477.700 where: short stacking energy: -178.876 Base-Backbone interact. energy: 1.949 local terms energy: -217.731466 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -37.088 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -682.590738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.590738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.590738 (E_RNA) where: Base-Base interactions energy: -457.411 where: short stacking energy: -226.484 Base-Backbone interact. energy: -1.257 local terms energy: -223.923593 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -594.851587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851587 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -185.420 Base-Backbone interact. energy: 1.429 local terms energy: -214.038558 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -50.580 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -546.775303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.775303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775303 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -158.968 Base-Backbone interact. energy: 0.460 local terms energy: -186.314023 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -31.243 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -334.494939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.494939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.494939 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -105.575 Base-Backbone interact. energy: 0.087 local terms energy: -149.625857 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -5.468 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -224.803077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803077 (E_RNA) where: Base-Base interactions energy: -92.591 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.713 local terms energy: -131.498641 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -913.330612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.330612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.330612 (E_RNA) where: Base-Base interactions energy: -645.083 where: short stacking energy: -263.934 Base-Backbone interact. energy: -0.751 local terms energy: -267.495855 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -75.597 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -877.061062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.061062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.061062 (E_RNA) where: Base-Base interactions energy: -606.205 where: short stacking energy: -247.840 Base-Backbone interact. energy: -2.037 local terms energy: -268.819105 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -751.769883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.769883 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -214.352 Base-Backbone interact. energy: -1.350 local terms energy: -250.218161 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -63.715 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -774.096280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.096280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.096280 (E_RNA) where: Base-Base interactions energy: -525.206 where: short stacking energy: -230.706 Base-Backbone interact. energy: -0.533 local terms energy: -248.357198 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -631.485189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.485189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485189 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -199.719 Base-Backbone interact. energy: -0.735 local terms energy: -213.168992 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -45.279 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -614.409728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.409728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.409728 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.822 local terms energy: -226.262291 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -45.349 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -672.090831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.090831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.090831 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -194.376 Base-Backbone interact. energy: 0.785 local terms energy: -251.466241 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -61.993 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: 169 Temperature: 1.250000 Total energy: -558.554075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554075 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -157.794 Base-Backbone interact. energy: -1.810 local terms energy: -192.998837 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -33.831 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -344.318875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.318875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.318875 (E_RNA) where: Base-Base interactions energy: -186.315 where: short stacking energy: -99.750 Base-Backbone interact. energy: -1.961 local terms energy: -156.042756 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -11.161 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -238.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.618911 (E_RNA) where: Base-Base interactions energy: -79.549 where: short stacking energy: -63.802 Base-Backbone interact. energy: -1.252 local terms energy: -157.818588 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -20.797 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: 170 Temperature: 0.900000 Total energy: -922.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.472618 (E_RNA) where: Base-Base interactions energy: -641.960 where: short stacking energy: -265.829 Base-Backbone interact. energy: -1.357 local terms energy: -279.155617 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -78.472 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -874.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.648654 (E_RNA) where: Base-Base interactions energy: -617.619 where: short stacking energy: -257.566 Base-Backbone interact. energy: -0.529 local terms energy: -256.500552 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -793.756331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.756331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.756331 (E_RNA) where: Base-Base interactions energy: -532.643 where: short stacking energy: -237.057 Base-Backbone interact. energy: -0.069 local terms energy: -261.044343 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -71.403 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -773.851786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.851786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.851786 (E_RNA) where: Base-Base interactions energy: -517.398 where: short stacking energy: -221.413 Base-Backbone interact. energy: -0.590 local terms energy: -255.863572 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -703.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.976541 (E_RNA) where: Base-Base interactions energy: -470.055 where: short stacking energy: -218.919 Base-Backbone interact. energy: -2.068 local terms energy: -231.853617 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -35.377 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -620.115685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.115685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.115685 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.004 local terms energy: -211.345073 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -42.674 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -638.505516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.505516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.505516 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.766 local terms energy: -215.591729 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -56.311 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -597.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398365 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -174.151 Base-Backbone interact. energy: 0.628 local terms energy: -220.066977 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -385.452753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.452753 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.641 local terms energy: -152.460279 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -20.999 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -214.768908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.768908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.768908 (E_RNA) where: Base-Base interactions energy: -65.298 where: short stacking energy: -49.726 Base-Backbone interact. energy: -1.734 local terms energy: -147.736385 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: 13.379 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: 171 Temperature: 0.900000 Total energy: -889.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.654033 (E_RNA) where: Base-Base interactions energy: -622.996 where: short stacking energy: -266.782 Base-Backbone interact. energy: -0.878 local terms energy: -265.779965 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -873.629973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.629973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.629973 (E_RNA) where: Base-Base interactions energy: -620.323 where: short stacking energy: -253.821 Base-Backbone interact. energy: 2.892 local terms energy: -256.198581 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -71.130 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -786.786936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.786936 (E_RNA) where: Base-Base interactions energy: -533.999 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.500 local terms energy: -252.288587 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -71.347 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -768.574943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.574943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.574943 (E_RNA) where: Base-Base interactions energy: -522.778 where: short stacking energy: -235.157 Base-Backbone interact. energy: -0.300 local terms energy: -245.497612 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -63.525 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -705.635400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.635400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635400 (E_RNA) where: Base-Base interactions energy: -452.404 where: short stacking energy: -199.751 Base-Backbone interact. energy: 0.034 local terms energy: -253.265524 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -53.791 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -657.004277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.004277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.004277 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -199.419 Base-Backbone interact. energy: 0.312 local terms energy: -214.100608 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -58.185 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -578.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116527 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.826 local terms energy: -215.959520 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -43.659 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -582.497514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497514 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -181.586 Base-Backbone interact. energy: -0.265 local terms energy: -202.847005 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -38.842 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -396.470680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.470680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.470680 (E_RNA) where: Base-Base interactions energy: -219.556 where: short stacking energy: -112.144 Base-Backbone interact. energy: 4.242 local terms energy: -181.156689 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -15.145 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -240.186292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186292 (E_RNA) where: Base-Base interactions energy: -116.059 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.951 local terms energy: -123.176084 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -907.520862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.520862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.520862 (E_RNA) where: Base-Base interactions energy: -629.635 where: short stacking energy: -279.063 Base-Backbone interact. energy: -3.775 local terms energy: -274.110626 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -80.233 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -877.256585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.256585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.256585 (E_RNA) where: Base-Base interactions energy: -603.891 where: short stacking energy: -260.634 Base-Backbone interact. energy: -2.142 local terms energy: -271.223787 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -793.720878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.720878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.720878 (E_RNA) where: Base-Base interactions energy: -546.939 where: short stacking energy: -232.712 Base-Backbone interact. energy: -0.935 local terms energy: -245.847090 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -64.895 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -762.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.935951 (E_RNA) where: Base-Base interactions energy: -516.442 where: short stacking energy: -216.716 Base-Backbone interact. energy: -1.344 local terms energy: -245.149931 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -675.079408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.079408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.079408 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.831 local terms energy: -237.259084 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -53.136 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: 172 Temperature: 1.150000 Total energy: -652.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.573004 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -192.311 Base-Backbone interact. energy: -0.260 local terms energy: -226.334839 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -57.288 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -622.352692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.352692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.352692 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -187.515 Base-Backbone interact. energy: -0.121 local terms energy: -226.627720 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -43.327 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -574.427446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427446 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -159.889 Base-Backbone interact. energy: 0.498 local terms energy: -196.464435 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -43.049 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -245.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.477299 (E_RNA) where: Base-Base interactions energy: -83.526 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.398 local terms energy: -161.553260 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -9.406 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -340.835491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.835491 (E_RNA) where: Base-Base interactions energy: -193.396 where: short stacking energy: -97.804 Base-Backbone interact. energy: -1.188 local terms energy: -146.251676 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -6.683 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -913.951494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.951494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.951494 (E_RNA) where: Base-Base interactions energy: -632.030 where: short stacking energy: -263.322 Base-Backbone interact. energy: -0.665 local terms energy: -281.256473 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -81.967 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -861.754936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.754936 (E_RNA) where: Base-Base interactions energy: -608.342 where: short stacking energy: -252.098 Base-Backbone interact. energy: -3.016 local terms energy: -250.396649 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -809.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.999323 (E_RNA) where: Base-Base interactions energy: -556.470 where: short stacking energy: -232.491 Base-Backbone interact. energy: -0.541 local terms energy: -252.988293 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -69.627 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -769.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.691258 (E_RNA) where: Base-Base interactions energy: -530.171 where: short stacking energy: -220.537 Base-Backbone interact. energy: -0.901 local terms energy: -238.618885 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -59.258 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -728.060595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.060595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.060595 (E_RNA) where: Base-Base interactions energy: -488.026 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.682 local terms energy: -239.353056 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -585.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225516 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -174.624 Base-Backbone interact. energy: -1.060 local terms energy: -214.944397 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -26.907 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -613.257777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.257777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.257777 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -179.272 Base-Backbone interact. energy: -1.361 local terms energy: -200.373283 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -42.858 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -591.242321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242321 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -178.339 Base-Backbone interact. energy: -1.355 local terms energy: -208.884572 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -271.037470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.037470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037470 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.462 local terms energy: -145.405115 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -328.257147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.257147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.257147 (E_RNA) where: Base-Base interactions energy: -160.486 where: short stacking energy: -80.900 Base-Backbone interact. energy: -1.020 local terms energy: -166.750710 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -3.227 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -901.700851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.700851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.700851 (E_RNA) where: Base-Base interactions energy: -631.591 where: short stacking energy: -268.553 Base-Backbone interact. energy: -0.149 local terms energy: -269.960906 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -82.655 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -862.168730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.168730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.168730 (E_RNA) where: Base-Base interactions energy: -600.335 where: short stacking energy: -251.954 Base-Backbone interact. energy: -0.097 local terms energy: -261.736440 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -68.438 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -817.246230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.246230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.246230 (E_RNA) where: Base-Base interactions energy: -558.193 where: short stacking energy: -244.553 Base-Backbone interact. energy: -0.345 local terms energy: -258.707725 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -760.607871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.607871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.607871 (E_RNA) where: Base-Base interactions energy: -519.974 where: short stacking energy: -212.133 Base-Backbone interact. energy: 0.540 local terms energy: -241.173773 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -64.122 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -675.566326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.566326 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -190.621 Base-Backbone interact. energy: -0.550 local terms energy: -231.512864 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -54.351 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -627.299443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.299443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299443 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -198.813 Base-Backbone interact. energy: 1.463 local terms energy: -235.107112 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -50.030 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -608.463970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463970 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -192.523 Base-Backbone interact. energy: -2.666 local terms energy: -201.569340 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -516.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617438 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.857 local terms energy: -197.005582 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -39.794 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -342.335443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.335443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.335443 (E_RNA) where: Base-Base interactions energy: -168.963 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.556 local terms energy: -172.816215 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -284.549049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549049 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.798 local terms energy: -153.233356 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -0.030 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -906.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.166055 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -276.019 Base-Backbone interact. energy: -0.621 local terms energy: -267.902680 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -874.599718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.599718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.599718 (E_RNA) where: Base-Base interactions energy: -616.627 where: short stacking energy: -246.652 Base-Backbone interact. energy: 0.453 local terms energy: -258.425695 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -811.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.653826 (E_RNA) where: Base-Base interactions energy: -543.434 where: short stacking energy: -237.429 Base-Backbone interact. energy: -0.481 local terms energy: -267.738914 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -70.796 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -757.194657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.194657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.194657 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -215.384 Base-Backbone interact. energy: -0.391 local terms energy: -239.414988 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -669.845765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.845765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.845765 (E_RNA) where: Base-Base interactions energy: -462.783 where: short stacking energy: -202.961 Base-Backbone interact. energy: -1.776 local terms energy: -205.286587 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.738 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -710.268170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.268170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.268170 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -195.585 Base-Backbone interact. energy: 1.946 local terms energy: -214.205343 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -616.715398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.715398 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.710 local terms energy: -213.387213 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -48.160 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -524.307970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307970 (E_RNA) where: Base-Base interactions energy: -336.914 where: short stacking energy: -168.113 Base-Backbone interact. energy: 0.129 local terms energy: -187.522272 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -21.436 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -374.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786057 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -91.343 Base-Backbone interact. energy: -1.501 local terms energy: -172.969047 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -18.458 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -225.193884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.193884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193884 (E_RNA) where: Base-Base interactions energy: -83.855 where: short stacking energy: -71.530 Base-Backbone interact. energy: 1.748 local terms energy: -143.086862 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: 2.714 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -898.294460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.294460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.294460 (E_RNA) where: Base-Base interactions energy: -624.042 where: short stacking energy: -257.019 Base-Backbone interact. energy: -2.028 local terms energy: -272.224337 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -870.356982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.356982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.356982 (E_RNA) where: Base-Base interactions energy: -610.304 where: short stacking energy: -247.273 Base-Backbone interact. energy: 0.314 local terms energy: -260.367121 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -65.520 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -789.984924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.984924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984924 (E_RNA) where: Base-Base interactions energy: -522.202 where: short stacking energy: -222.263 Base-Backbone interact. energy: -1.305 local terms energy: -266.478561 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -776.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.343317 (E_RNA) where: Base-Base interactions energy: -526.331 where: short stacking energy: -224.504 Base-Backbone interact. energy: -3.077 local terms energy: -246.935940 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -60.052 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -709.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.589048 (E_RNA) where: Base-Base interactions energy: -480.417 where: short stacking energy: -224.769 Base-Backbone interact. energy: -1.094 local terms energy: -228.077463 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -58.546 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -644.686527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.686527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.686527 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -202.858 Base-Backbone interact. energy: -0.511 local terms energy: -208.559335 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -49.660 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -595.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156822 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.474 local terms energy: -223.412000 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -38.862 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -543.030588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030588 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.223 local terms energy: -207.636633 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -43.615 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -417.499473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.499473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.499473 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.815 local terms energy: -160.505455 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -15.512 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -214.707576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707576 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -63.374 Base-Backbone interact. energy: 0.155 local terms energy: -150.638136 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -5.679 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -898.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.583898 (E_RNA) where: Base-Base interactions energy: -635.717 where: short stacking energy: -265.522 Base-Backbone interact. energy: -1.913 local terms energy: -260.953708 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -869.123972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.123972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.123972 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -250.592 Base-Backbone interact. energy: -0.785 local terms energy: -272.917009 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -69.384 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -796.663354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.663354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.663354 (E_RNA) where: Base-Base interactions energy: -545.209 where: short stacking energy: -227.346 Base-Backbone interact. energy: -1.438 local terms energy: -250.017110 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -776.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.781397 (E_RNA) where: Base-Base interactions energy: -529.831 where: short stacking energy: -211.548 Base-Backbone interact. energy: 0.840 local terms energy: -247.790434 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -40.315 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -708.467080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.467080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.467080 (E_RNA) where: Base-Base interactions energy: -487.104 where: short stacking energy: -217.722 Base-Backbone interact. energy: 0.301 local terms energy: -221.663547 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -667.714934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.714934 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -225.677 Base-Backbone interact. energy: 0.232 local terms energy: -223.150935 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -57.460 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -599.204360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204360 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -182.113 Base-Backbone interact. energy: 1.482 local terms energy: -198.463696 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -39.219 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -564.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492441 (E_RNA) where: Base-Base interactions energy: -368.780 where: short stacking energy: -182.449 Base-Backbone interact. energy: 3.731 local terms energy: -199.442931 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -47.545 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -431.622488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.622488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622488 (E_RNA) where: Base-Base interactions energy: -246.802 where: short stacking energy: -112.247 Base-Backbone interact. energy: -2.037 local terms energy: -182.783054 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -13.076 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -240.179526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.179526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.179526 (E_RNA) where: Base-Base interactions energy: -90.901 where: short stacking energy: -87.669 Base-Backbone interact. energy: 6.594 local terms energy: -155.872532 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -1.546 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -914.925962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.925962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.925962 (E_RNA) where: Base-Base interactions energy: -638.543 where: short stacking energy: -273.221 Base-Backbone interact. energy: -0.689 local terms energy: -275.694261 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -879.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.256048 (E_RNA) where: Base-Base interactions energy: -622.046 where: short stacking energy: -264.166 Base-Backbone interact. energy: 2.156 local terms energy: -259.366059 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -64.798 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: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -812.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.402880 (E_RNA) where: Base-Base interactions energy: -558.654 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.871 local terms energy: -252.878075 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -68.137 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -808.939348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.939348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.939348 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -231.639 Base-Backbone interact. energy: -0.781 local terms energy: -262.997577 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -721.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.598559 (E_RNA) where: Base-Base interactions energy: -473.605 where: short stacking energy: -211.601 Base-Backbone interact. energy: -0.109 local terms energy: -247.883948 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -64.287 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -661.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.937958 (E_RNA) where: Base-Base interactions energy: -463.637 where: short stacking energy: -217.880 Base-Backbone interact. energy: 0.060 local terms energy: -198.361404 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -524.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268998 (E_RNA) where: Base-Base interactions energy: -313.016 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.027 local terms energy: -211.226137 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -38.773 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -563.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686948 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -150.840 Base-Backbone interact. energy: -1.173 local terms energy: -208.377946 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -435.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.193701 (E_RNA) where: Base-Base interactions energy: -264.726 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.293 local terms energy: -170.174276 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -19.144 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -233.282261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282261 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.553 local terms energy: -154.488513 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: 8.284 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: 179 Temperature: 0.900000 Total energy: -916.435027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.435027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.435027 (E_RNA) where: Base-Base interactions energy: -639.961 where: short stacking energy: -268.626 Base-Backbone interact. energy: -1.358 local terms energy: -275.116151 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -81.889 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -887.606252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.606252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.606252 (E_RNA) where: Base-Base interactions energy: -620.088 where: short stacking energy: -254.158 Base-Backbone interact. energy: -1.389 local terms energy: -266.129285 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -68.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -821.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.743591 (E_RNA) where: Base-Base interactions energy: -579.612 where: short stacking energy: -237.383 Base-Backbone interact. energy: 0.131 local terms energy: -242.262388 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -72.240 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -789.983343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.983343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.983343 (E_RNA) where: Base-Base interactions energy: -538.301 where: short stacking energy: -229.570 Base-Backbone interact. energy: -1.410 local terms energy: -250.272121 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -72.710 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -706.333062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.333062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.333062 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -204.311 Base-Backbone interact. energy: -0.899 local terms energy: -219.573740 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -54.554 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -663.119211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.119211 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -203.603 Base-Backbone interact. energy: 1.699 local terms energy: -222.640370 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -53.497 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -537.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006520 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.225 local terms energy: -206.593210 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -26.511 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -584.055539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055539 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.426 local terms energy: -199.705974 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -43.791 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -365.044553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.044553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.044553 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.502 local terms energy: -142.975342 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -7.392 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -250.176950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.176950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.176950 (E_RNA) where: Base-Base interactions energy: -119.725 where: short stacking energy: -84.203 Base-Backbone interact. energy: 0.563 local terms energy: -131.014476 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -904.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.293652 (E_RNA) where: Base-Base interactions energy: -620.074 where: short stacking energy: -259.263 Base-Backbone interact. energy: -2.853 local terms energy: -281.365745 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -887.257365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.257365 (E_RNA) where: Base-Base interactions energy: -614.526 where: short stacking energy: -278.638 Base-Backbone interact. energy: -1.108 local terms energy: -271.623496 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -84.802 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -806.175621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.175621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.175621 (E_RNA) where: Base-Base interactions energy: -548.071 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.259 local terms energy: -257.845908 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -73.738 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -771.223878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.223878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.223878 (E_RNA) where: Base-Base interactions energy: -535.969 where: short stacking energy: -203.429 Base-Backbone interact. energy: -0.566 local terms energy: -234.688760 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -56.139 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -729.718678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.718678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.718678 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -198.086 Base-Backbone interact. energy: -2.840 local terms energy: -238.446372 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -58.876 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -654.304085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.304085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.304085 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -193.536 Base-Backbone interact. energy: -1.507 local terms energy: -230.220890 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -595.731635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731635 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -169.771 Base-Backbone interact. energy: 2.097 local terms energy: -213.859599 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -534.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645618 (E_RNA) where: Base-Base interactions energy: -343.285 where: short stacking energy: -166.862 Base-Backbone interact. energy: 1.187 local terms energy: -192.547994 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -34.183 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -370.645997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.645997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.645997 (E_RNA) where: Base-Base interactions energy: -205.208 where: short stacking energy: -103.283 Base-Backbone interact. energy: 1.645 local terms energy: -167.083182 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -1.809 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -227.347668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.347668 (E_RNA) where: Base-Base interactions energy: -96.984 where: short stacking energy: -66.482 Base-Backbone interact. energy: 3.896 local terms energy: -134.259369 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: 4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -896.338078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.338078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.338078 (E_RNA) where: Base-Base interactions energy: -624.387 where: short stacking energy: -266.649 Base-Backbone interact. energy: -0.994 local terms energy: -270.957328 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -72.128 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -892.950584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.950584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.950584 (E_RNA) where: Base-Base interactions energy: -635.221 where: short stacking energy: -263.141 Base-Backbone interact. energy: -1.434 local terms energy: -256.295387 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -75.451 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -804.609039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.609039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.609039 (E_RNA) where: Base-Base interactions energy: -551.804 where: short stacking energy: -221.732 Base-Backbone interact. energy: -0.109 local terms energy: -252.696947 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -72.061 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -779.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.896554 (E_RNA) where: Base-Base interactions energy: -548.355 where: short stacking energy: -224.419 Base-Backbone interact. energy: -0.646 local terms energy: -230.895875 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -64.559 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -726.530232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.530232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.530232 (E_RNA) where: Base-Base interactions energy: -508.407 where: short stacking energy: -205.277 Base-Backbone interact. energy: -1.303 local terms energy: -216.819990 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -649.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.342946 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -181.298 Base-Backbone interact. energy: -1.188 local terms energy: -228.104575 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -47.920 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -572.195061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195061 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.830 local terms energy: -195.307614 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -24.574 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -550.004243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004243 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -158.424 Base-Backbone interact. energy: -1.910 local terms energy: -198.359997 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -369.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995736 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -109.686 Base-Backbone interact. energy: -1.233 local terms energy: -182.562725 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -12.018 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -221.849277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849277 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -66.287 Base-Backbone interact. energy: 1.232 local terms energy: -142.173907 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: 4.332 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -906.735438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.735438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.735438 (E_RNA) where: Base-Base interactions energy: -634.220 where: short stacking energy: -261.390 Base-Backbone interact. energy: -0.440 local terms energy: -272.074624 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -880.496296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.496296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.496296 (E_RNA) where: Base-Base interactions energy: -615.381 where: short stacking energy: -255.545 Base-Backbone interact. energy: -2.153 local terms energy: -262.963098 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -76.517 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -805.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.208036 (E_RNA) where: Base-Base interactions energy: -539.263 where: short stacking energy: -240.191 Base-Backbone interact. energy: -0.551 local terms energy: -265.394947 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -44.346 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -794.904502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.904502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.904502 (E_RNA) where: Base-Base interactions energy: -548.329 where: short stacking energy: -231.097 Base-Backbone interact. energy: 0.742 local terms energy: -247.316788 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -723.404915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.404915 (E_RNA) where: Base-Base interactions energy: -487.700 where: short stacking energy: -224.087 Base-Backbone interact. energy: -0.685 local terms energy: -235.019547 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -64.070 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: 182 Temperature: 1.150000 Total energy: -684.770223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.770223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.770223 (E_RNA) where: Base-Base interactions energy: -464.815 where: short stacking energy: -181.396 Base-Backbone interact. energy: -2.071 local terms energy: -217.884395 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -611.019561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.019561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019561 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -167.966 Base-Backbone interact. energy: -1.608 local terms energy: -213.205849 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -40.090 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -522.989203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.989203 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -145.402 Base-Backbone interact. energy: 1.711 local terms energy: -199.206154 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -353.429847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.429847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.429847 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -101.303 Base-Backbone interact. energy: -2.523 local terms energy: -151.706930 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -3.190 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -233.021600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021600 (E_RNA) where: Base-Base interactions energy: -104.967 where: short stacking energy: -71.040 Base-Backbone interact. energy: -1.828 local terms energy: -126.226463 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: 13.586 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -900.101530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.101530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.101530 (E_RNA) where: Base-Base interactions energy: -623.013 where: short stacking energy: -267.471 Base-Backbone interact. energy: -2.048 local terms energy: -275.040838 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -74.431 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -872.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.115614 (E_RNA) where: Base-Base interactions energy: -601.229 where: short stacking energy: -254.851 Base-Backbone interact. energy: -0.285 local terms energy: -270.601574 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -78.753 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -813.215292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.215292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.215292 (E_RNA) where: Base-Base interactions energy: -547.537 where: short stacking energy: -232.927 Base-Backbone interact. energy: 1.040 local terms energy: -266.718040 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -69.061 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -797.133668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.133668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.133668 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -215.537 Base-Backbone interact. energy: -1.066 local terms energy: -251.706422 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -734.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.661714 (E_RNA) where: Base-Base interactions energy: -484.818 where: short stacking energy: -222.156 Base-Backbone interact. energy: -1.001 local terms energy: -248.842198 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -610.133524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.133524 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -183.501 Base-Backbone interact. energy: -1.377 local terms energy: -207.763779 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.697 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -687.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.881760 (E_RNA) where: Base-Base interactions energy: -463.246 where: short stacking energy: -189.043 Base-Backbone interact. energy: -0.685 local terms energy: -223.949819 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -21.833 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -547.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660784 (E_RNA) where: Base-Base interactions energy: -340.975 where: short stacking energy: -164.044 Base-Backbone interact. energy: -1.281 local terms energy: -205.404641 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -40.674 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: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -376.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.738927 (E_RNA) where: Base-Base interactions energy: -205.158 where: short stacking energy: -103.688 Base-Backbone interact. energy: -1.656 local terms energy: -169.924411 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -229.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865254 (E_RNA) where: Base-Base interactions energy: -97.906 where: short stacking energy: -70.530 Base-Backbone interact. energy: 1.888 local terms energy: -133.847932 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -0.312 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -909.221475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.221475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.221475 (E_RNA) where: Base-Base interactions energy: -625.678 where: short stacking energy: -265.109 Base-Backbone interact. energy: -1.939 local terms energy: -281.603887 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -72.344 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -892.966158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.966158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.966158 (E_RNA) where: Base-Base interactions energy: -611.900 where: short stacking energy: -273.203 Base-Backbone interact. energy: -0.877 local terms energy: -280.188910 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -811.220504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.220504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.220504 (E_RNA) where: Base-Base interactions energy: -555.692 where: short stacking energy: -225.837 Base-Backbone interact. energy: -1.111 local terms energy: -254.417695 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -63.957 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -798.796429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.796429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.796429 (E_RNA) where: Base-Base interactions energy: -539.690 where: short stacking energy: -229.468 Base-Backbone interact. energy: -0.034 local terms energy: -259.072021 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -36.467 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -734.746344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.746344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.746344 (E_RNA) where: Base-Base interactions energy: -503.134 where: short stacking energy: -235.287 Base-Backbone interact. energy: -0.795 local terms energy: -230.816611 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -66.843 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -659.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.157228 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.507 local terms energy: -227.643601 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -632.241187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.241187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241187 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -182.327 Base-Backbone interact. energy: -0.232 local terms energy: -216.343333 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -52.862 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -530.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627383 (E_RNA) where: Base-Base interactions energy: -342.811 where: short stacking energy: -165.857 Base-Backbone interact. energy: -1.075 local terms energy: -186.740935 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.840 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -360.891014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891014 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.615 local terms energy: -146.487142 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -8.723 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -245.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.131623 (E_RNA) where: Base-Base interactions energy: -95.515 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.992 local terms energy: -148.624637 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -6.385 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -903.316616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.316616 (E_RNA) where: Base-Base interactions energy: -622.509 where: short stacking energy: -256.437 Base-Backbone interact. energy: -1.224 local terms energy: -279.584355 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -74.955 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -896.344500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.344500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.344500 (E_RNA) where: Base-Base interactions energy: -609.761 where: short stacking energy: -261.328 Base-Backbone interact. energy: 0.068 local terms energy: -286.651642 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -74.713 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -830.429984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.429984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.429984 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -242.060 Base-Backbone interact. energy: 1.963 local terms energy: -275.217258 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -70.819 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -771.434909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.434909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.434909 (E_RNA) where: Base-Base interactions energy: -520.024 where: short stacking energy: -210.811 Base-Backbone interact. energy: -0.683 local terms energy: -250.727731 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -694.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.906721 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -194.629 Base-Backbone interact. energy: -1.485 local terms energy: -242.838587 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -61.033 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -621.838817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.838817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.838817 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -183.435 Base-Backbone interact. energy: 0.287 local terms energy: -209.993950 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -47.209 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -604.623888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623888 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -152.562 Base-Backbone interact. energy: 0.792 local terms energy: -208.976920 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -33.677 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -500.977562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977562 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -140.447 Base-Backbone interact. energy: 1.318 local terms energy: -193.916482 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -37.868 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -359.675240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675240 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -103.406 Base-Backbone interact. energy: -1.525 local terms energy: -136.060475 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -18.400 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -222.278369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.278369 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -63.089 Base-Backbone interact. energy: -1.366 local terms energy: -150.695546 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -902.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.299811 (E_RNA) where: Base-Base interactions energy: -634.964 where: short stacking energy: -255.847 Base-Backbone interact. energy: -0.660 local terms energy: -266.676540 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -73.202 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -884.123254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.123254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.123254 (E_RNA) where: Base-Base interactions energy: -609.125 where: short stacking energy: -251.001 Base-Backbone interact. energy: -2.282 local terms energy: -272.716085 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -810.388916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.388916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.388916 (E_RNA) where: Base-Base interactions energy: -550.321 where: short stacking energy: -229.748 Base-Backbone interact. energy: -0.728 local terms energy: -259.340074 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -784.038815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.038815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.038815 (E_RNA) where: Base-Base interactions energy: -528.815 where: short stacking energy: -235.711 Base-Backbone interact. energy: -0.176 local terms energy: -255.047547 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -70.364 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: 186 Temperature: 1.100000 Total energy: -717.187205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.187205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.187205 (E_RNA) where: Base-Base interactions energy: -462.590 where: short stacking energy: -206.267 Base-Backbone interact. energy: 0.981 local terms energy: -255.577329 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -627.230039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.230039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.230039 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -188.388 Base-Backbone interact. energy: -0.306 local terms energy: -226.571920 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -43.203 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -490.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710254 (E_RNA) where: Base-Base interactions energy: -307.304 where: short stacking energy: -139.755 Base-Backbone interact. energy: -2.088 local terms energy: -181.318399 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -23.233 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -601.378405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378405 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -164.976 Base-Backbone interact. energy: -1.238 local terms energy: -186.449408 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.372 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -410.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.804484 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -117.906 Base-Backbone interact. energy: -1.179 local terms energy: -177.741684 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -24.047 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -219.561579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.561579 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -43.236 Base-Backbone interact. energy: -0.887 local terms energy: -154.009370 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -6.898 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -904.624082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.624082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.624082 (E_RNA) where: Base-Base interactions energy: -624.570 where: short stacking energy: -243.887 Base-Backbone interact. energy: -0.890 local terms energy: -279.163422 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -72.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -885.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.905932 (E_RNA) where: Base-Base interactions energy: -615.414 where: short stacking energy: -267.473 Base-Backbone interact. energy: -0.421 local terms energy: -270.070926 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -803.494393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.494393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.494393 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -218.066 Base-Backbone interact. energy: 0.218 local terms energy: -253.897700 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -797.460583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.460583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.460583 (E_RNA) where: Base-Base interactions energy: -544.124 where: short stacking energy: -229.089 Base-Backbone interact. energy: -0.290 local terms energy: -253.047025 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -66.739 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -717.234474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.234474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.234474 (E_RNA) where: Base-Base interactions energy: -467.662 where: short stacking energy: -217.114 Base-Backbone interact. energy: 0.188 local terms energy: -249.760376 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -64.036 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -647.794612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.794612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.794612 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -201.488 Base-Backbone interact. energy: -2.413 local terms energy: -225.617738 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -41.775 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -469.289503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.289503 (E_RNA) where: Base-Base interactions energy: -279.193 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.644 local terms energy: -189.453279 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -19.025 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -561.876822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876822 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -159.316 Base-Backbone interact. energy: 1.819 local terms energy: -180.728146 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -34.904 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -395.228532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228532 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -103.552 Base-Backbone interact. energy: -1.630 local terms energy: -157.167935 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -234.949497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.949497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.949497 (E_RNA) where: Base-Base interactions energy: -80.384 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.817 local terms energy: -153.748381 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: 8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -903.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.901707 (E_RNA) where: Base-Base interactions energy: -625.983 where: short stacking energy: -254.980 Base-Backbone interact. energy: -1.441 local terms energy: -276.478057 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -40.102 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -883.591666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.591666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.591666 (E_RNA) where: Base-Base interactions energy: -615.994 where: short stacking energy: -263.656 Base-Backbone interact. energy: -1.827 local terms energy: -265.770653 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -793.714402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.714402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.714402 (E_RNA) where: Base-Base interactions energy: -536.316 where: short stacking energy: -220.629 Base-Backbone interact. energy: 0.242 local terms energy: -257.640175 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -790.281663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.281663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.281663 (E_RNA) where: Base-Base interactions energy: -536.030 where: short stacking energy: -235.207 Base-Backbone interact. energy: 1.324 local terms energy: -255.574851 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -31.456 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -728.819347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.819347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.819347 (E_RNA) where: Base-Base interactions energy: -497.703 where: short stacking energy: -219.090 Base-Backbone interact. energy: 0.565 local terms energy: -231.681395 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -64.784 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -615.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256758 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -184.011 Base-Backbone interact. energy: -0.441 local terms energy: -228.926646 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -51.291 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -549.634156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634156 (E_RNA) where: Base-Base interactions energy: -347.124 where: short stacking energy: -154.253 Base-Backbone interact. energy: -1.003 local terms energy: -201.507257 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -418.407126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.407126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.407126 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -111.092 Base-Backbone interact. energy: -1.691 local terms energy: -189.760634 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -20.028 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -341.822309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822309 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.207 local terms energy: -161.904883 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -224.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.122925 (E_RNA) where: Base-Base interactions energy: -75.908 where: short stacking energy: -55.002 Base-Backbone interact. energy: 0.018 local terms energy: -148.232173 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: 5.411 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -905.058003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.058003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.058003 (E_RNA) where: Base-Base interactions energy: -628.394 where: short stacking energy: -265.649 Base-Backbone interact. energy: -2.051 local terms energy: -274.612888 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -61.846 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -879.941424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.941424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.941424 (E_RNA) where: Base-Base interactions energy: -618.981 where: short stacking energy: -252.182 Base-Backbone interact. energy: 0.815 local terms energy: -261.776402 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -793.291729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.291729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.291729 (E_RNA) where: Base-Base interactions energy: -551.664 where: short stacking energy: -208.917 Base-Backbone interact. energy: -1.372 local terms energy: -240.255393 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -56.598 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -767.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.763831 (E_RNA) where: Base-Base interactions energy: -523.668 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.953 local terms energy: -243.143117 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -66.049 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: 189 Temperature: 1.100000 Total energy: -742.709687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.709687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.709687 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -219.577 Base-Backbone interact. energy: -1.081 local terms energy: -244.124569 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -64.069 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -621.844058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.844058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.844058 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -192.162 Base-Backbone interact. energy: -0.267 local terms energy: -217.712599 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -53.539 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -571.576691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576691 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.679 local terms energy: -196.223421 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -35.183 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -428.915942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.915942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.915942 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -125.232 Base-Backbone interact. energy: 0.716 local terms energy: -188.190888 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -414.939548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.939548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.939548 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -120.224 Base-Backbone interact. energy: -1.619 local terms energy: -165.672816 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -22.954 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -221.806468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806468 (E_RNA) where: Base-Base interactions energy: -65.962 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.289 local terms energy: -155.555657 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -902.811957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.811957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.811957 (E_RNA) where: Base-Base interactions energy: -639.138 where: short stacking energy: -269.639 Base-Backbone interact. energy: -1.882 local terms energy: -261.792457 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -27.644 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -879.439109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.439109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.439109 (E_RNA) where: Base-Base interactions energy: -614.812 where: short stacking energy: -255.152 Base-Backbone interact. energy: -3.617 local terms energy: -261.009438 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -68.103 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -811.786682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.786682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.786682 (E_RNA) where: Base-Base interactions energy: -558.716 where: short stacking energy: -236.635 Base-Backbone interact. energy: -0.926 local terms energy: -252.144845 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -68.649 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -765.831376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.831376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.831376 (E_RNA) where: Base-Base interactions energy: -515.472 where: short stacking energy: -223.625 Base-Backbone interact. energy: -1.268 local terms energy: -249.091111 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -66.555 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -780.409958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.409958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.409958 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -242.966 Base-Backbone interact. energy: -0.373 local terms energy: -240.270087 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -626.352337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.352337 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -182.590 Base-Backbone interact. energy: -0.578 local terms energy: -209.635475 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -38.544 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -581.547966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547966 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.142 local terms energy: -197.902403 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -31.562 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -446.442724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.442724 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -125.275 Base-Backbone interact. energy: -2.039 local terms energy: -181.086277 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -17.934 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -399.697279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.697279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.697279 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -100.468 Base-Backbone interact. energy: -1.029 local terms energy: -178.685418 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -13.210 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -230.105699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.105699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.105699 (E_RNA) where: Base-Base interactions energy: -83.468 where: short stacking energy: -61.912 Base-Backbone interact. energy: -1.014 local terms energy: -145.623459 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: 12.962 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: 191 Temperature: 0.900000 Total energy: -924.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.932642 (E_RNA) where: Base-Base interactions energy: -640.217 where: short stacking energy: -276.198 Base-Backbone interact. energy: -1.838 local terms energy: -282.877570 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -889.107427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.107427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.107427 (E_RNA) where: Base-Base interactions energy: -602.220 where: short stacking energy: -253.025 Base-Backbone interact. energy: 1.193 local terms energy: -288.080765 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -68.662 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -820.711654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.711654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.711654 (E_RNA) where: Base-Base interactions energy: -549.492 where: short stacking energy: -224.445 Base-Backbone interact. energy: -1.236 local terms energy: -269.983833 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -36.098 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -819.119035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.119035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.119035 (E_RNA) where: Base-Base interactions energy: -561.336 where: short stacking energy: -261.562 Base-Backbone interact. energy: -0.840 local terms energy: -256.943030 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -709.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.231026 (E_RNA) where: Base-Base interactions energy: -476.904 where: short stacking energy: -202.449 Base-Backbone interact. energy: 0.199 local terms energy: -232.525883 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -631.674434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.674434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.674434 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -194.795 Base-Backbone interact. energy: -0.454 local terms energy: -227.293512 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -525.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919517 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -140.237 Base-Backbone interact. energy: 0.635 local terms energy: -195.541225 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -21.845 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -426.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.880863 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -116.109 Base-Backbone interact. energy: 0.023 local terms energy: -182.320794 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -25.654 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -445.203684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.203684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203684 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.372 local terms energy: -157.716558 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -212.163426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.163426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.163426 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -49.137 Base-Backbone interact. energy: -1.241 local terms energy: -148.685877 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: 3.827 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -900.083644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.083644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.083644 (E_RNA) where: Base-Base interactions energy: -625.606 where: short stacking energy: -261.932 Base-Backbone interact. energy: -1.279 local terms energy: -273.198624 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -881.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.626176 (E_RNA) where: Base-Base interactions energy: -628.509 where: short stacking energy: -254.260 Base-Backbone interact. energy: -1.473 local terms energy: -251.645015 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -63.201 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -817.618048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.618048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.618048 (E_RNA) where: Base-Base interactions energy: -562.726 where: short stacking energy: -231.736 Base-Backbone interact. energy: -0.654 local terms energy: -254.237440 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -822.999481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.999481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.999481 (E_RNA) where: Base-Base interactions energy: -565.948 where: short stacking energy: -251.617 Base-Backbone interact. energy: -1.368 local terms energy: -255.683879 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -31.813 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -647.894647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.894647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.894647 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -194.198 Base-Backbone interact. energy: 0.616 local terms energy: -232.080177 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -52.857 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -621.480485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480485 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -180.387 Base-Backbone interact. energy: 0.423 local terms energy: -213.016522 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -40.446 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -574.461920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461920 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -155.433 Base-Backbone interact. energy: -1.108 local terms energy: -194.087317 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -27.394 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -449.192168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.192168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.192168 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -117.276 Base-Backbone interact. energy: 1.341 local terms energy: -177.195281 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -13.824 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: 192 Temperature: 1.300000 Total energy: -482.034233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.034233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034233 (E_RNA) where: Base-Base interactions energy: -303.291 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.703 local terms energy: -178.040067 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -24.957 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -227.827389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.827389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.827389 (E_RNA) where: Base-Base interactions energy: -88.833 where: short stacking energy: -42.962 Base-Backbone interact. energy: -2.302 local terms energy: -136.692212 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: 12.784 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -880.963737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.963737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.963737 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -264.315 Base-Backbone interact. energy: -0.824 local terms energy: -261.472839 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -870.588538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.588538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.588538 (E_RNA) where: Base-Base interactions energy: -606.332 where: short stacking energy: -255.911 Base-Backbone interact. energy: -1.206 local terms energy: -263.050087 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -67.040 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -816.805304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.805304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.805304 (E_RNA) where: Base-Base interactions energy: -546.491 where: short stacking energy: -236.110 Base-Backbone interact. energy: 1.100 local terms energy: -271.414759 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -73.756 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -828.139789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.139789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.139789 (E_RNA) where: Base-Base interactions energy: -572.641 where: short stacking energy: -256.626 Base-Backbone interact. energy: -0.089 local terms energy: -255.409876 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -77.841 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -679.251487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.251487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.251487 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -201.862 Base-Backbone interact. energy: -0.950 local terms energy: -240.266439 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -63.529 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -598.493868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493868 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -166.781 Base-Backbone interact. energy: 1.476 local terms energy: -191.651589 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -31.890 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: 193 Temperature: 1.200000 Total energy: -596.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577456 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -150.231 Base-Backbone interact. energy: 0.658 local terms energy: -216.450237 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -31.681 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -454.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.463096 (E_RNA) where: Base-Base interactions energy: -296.823 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.600 local terms energy: -157.039638 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -25.254 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -470.133685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.133685 (E_RNA) where: Base-Base interactions energy: -280.356 where: short stacking energy: -115.599 Base-Backbone interact. energy: 2.569 local terms energy: -192.347057 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -28.175 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -227.214876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.214876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.214876 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -61.251 Base-Backbone interact. energy: 0.956 local terms energy: -157.468183 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: 12.321 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -898.830558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.830558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.830558 (E_RNA) where: Base-Base interactions energy: -627.603 where: short stacking energy: -264.028 Base-Backbone interact. energy: -2.488 local terms energy: -268.739552 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -69.017 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -861.375371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.375371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.375371 (E_RNA) where: Base-Base interactions energy: -596.302 where: short stacking energy: -238.927 Base-Backbone interact. energy: -3.385 local terms energy: -261.689077 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -870.007543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.007543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.007543 (E_RNA) where: Base-Base interactions energy: -596.674 where: short stacking energy: -265.612 Base-Backbone interact. energy: -0.590 local terms energy: -272.743283 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -88.976 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -786.646989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.646989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.646989 (E_RNA) where: Base-Base interactions energy: -515.749 where: short stacking energy: -205.309 Base-Backbone interact. energy: -0.619 local terms energy: -270.279116 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -628.724608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.724608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.724608 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -176.296 Base-Backbone interact. energy: -1.161 local terms energy: -233.019999 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -602.419230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419230 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -171.323 Base-Backbone interact. energy: 0.627 local terms energy: -191.069324 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -33.341 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -603.243687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243687 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -179.417 Base-Backbone interact. energy: 0.359 local terms energy: -219.252071 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.022 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -459.888774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888774 (E_RNA) where: Base-Base interactions energy: -288.695 where: short stacking energy: -136.024 Base-Backbone interact. energy: -1.748 local terms energy: -169.445569 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -17.885 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -490.105480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105480 (E_RNA) where: Base-Base interactions energy: -320.760 where: short stacking energy: -142.389 Base-Backbone interact. energy: 4.152 local terms energy: -173.496724 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -22.880 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -248.516005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516005 (E_RNA) where: Base-Base interactions energy: -120.671 where: short stacking energy: -67.470 Base-Backbone interact. energy: -1.112 local terms energy: -126.733201 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -1.786 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -886.646333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.646333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.646333 (E_RNA) where: Base-Base interactions energy: -619.424 where: short stacking energy: -262.108 Base-Backbone interact. energy: 0.185 local terms energy: -267.406525 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -66.647 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -881.466804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.466804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.466804 (E_RNA) where: Base-Base interactions energy: -611.676 where: short stacking energy: -253.565 Base-Backbone interact. energy: -1.589 local terms energy: -268.201263 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -879.275617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.275617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.275617 (E_RNA) where: Base-Base interactions energy: -599.093 where: short stacking energy: -273.532 Base-Backbone interact. energy: 1.268 local terms energy: -281.451278 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -89.757 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -779.991830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.991830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.991830 (E_RNA) where: Base-Base interactions energy: -537.587 where: short stacking energy: -227.596 Base-Backbone interact. energy: -0.902 local terms energy: -241.501870 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -63.621 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: 195 Temperature: 1.100000 Total energy: -666.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.576472 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -201.382 Base-Backbone interact. energy: -1.334 local terms energy: -235.727656 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -58.450 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: 195 Temperature: 1.150000 Total energy: -615.404256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.404256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.404256 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -188.000 Base-Backbone interact. energy: -0.951 local terms energy: -192.668278 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -23.859 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -583.055549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055549 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -174.593 Base-Backbone interact. energy: 0.093 local terms energy: -220.141146 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -44.458 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -485.509105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509105 (E_RNA) where: Base-Base interactions energy: -288.077 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.563 local terms energy: -196.869120 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -36.355 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -458.984261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.984261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.984261 (E_RNA) where: Base-Base interactions energy: -312.440 where: short stacking energy: -145.044 Base-Backbone interact. energy: 1.027 local terms energy: -147.570876 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -16.987 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -237.241197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.241197 (E_RNA) where: Base-Base interactions energy: -108.663 where: short stacking energy: -72.018 Base-Backbone interact. energy: 3.598 local terms energy: -132.176280 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: 9.010 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -903.424964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.424964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.424964 (E_RNA) where: Base-Base interactions energy: -626.995 where: short stacking energy: -248.127 Base-Backbone interact. energy: -3.214 local terms energy: -273.215391 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -36.003 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -877.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.304248 (E_RNA) where: Base-Base interactions energy: -611.846 where: short stacking energy: -256.315 Base-Backbone interact. energy: -1.833 local terms energy: -263.625007 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -40.701 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -864.944418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.944418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.944418 (E_RNA) where: Base-Base interactions energy: -594.837 where: short stacking energy: -264.930 Base-Backbone interact. energy: -1.040 local terms energy: -269.067550 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -84.792 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -762.124854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.124854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.124854 (E_RNA) where: Base-Base interactions energy: -521.033 where: short stacking energy: -220.709 Base-Backbone interact. energy: -1.406 local terms energy: -239.686376 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -61.396 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -708.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.916295 (E_RNA) where: Base-Base interactions energy: -462.386 where: short stacking energy: -203.004 Base-Backbone interact. energy: 1.074 local terms energy: -247.604212 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -57.293 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -651.519525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.519525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.519525 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -196.283 Base-Backbone interact. energy: -1.483 local terms energy: -226.558296 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -58.515 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -592.600634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600634 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.443 local terms energy: -211.036541 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.202 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -464.848763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848763 (E_RNA) where: Base-Base interactions energy: -290.598 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.269 local terms energy: -173.982194 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -26.626 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -473.518753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.518753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.518753 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -137.604 Base-Backbone interact. energy: -2.135 local terms energy: -173.083837 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -226.687626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.687626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.687626 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.906 local terms energy: -150.224392 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: 0.986 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -906.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.670060 (E_RNA) where: Base-Base interactions energy: -627.700 where: short stacking energy: -250.477 Base-Backbone interact. energy: -2.344 local terms energy: -276.625800 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -885.252030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.252030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.252030 (E_RNA) where: Base-Base interactions energy: -612.700 where: short stacking energy: -273.166 Base-Backbone interact. energy: -0.127 local terms energy: -272.424588 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -80.184 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -868.911540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.911540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.911540 (E_RNA) where: Base-Base interactions energy: -601.753 where: short stacking energy: -256.395 Base-Backbone interact. energy: -2.937 local terms energy: -264.222077 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -72.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -778.103542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.103542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.103542 (E_RNA) where: Base-Base interactions energy: -526.452 where: short stacking energy: -227.733 Base-Backbone interact. energy: -0.437 local terms energy: -251.214352 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -64.006 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -685.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.641739 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -205.567 Base-Backbone interact. energy: -0.566 local terms energy: -241.345282 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -59.939 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -635.655621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.655621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.655621 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.198 local terms energy: -210.927201 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -599.247470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247470 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -182.129 Base-Backbone interact. energy: 0.036 local terms energy: -215.946654 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -44.507 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -469.463051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.463051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463051 (E_RNA) where: Base-Base interactions energy: -283.374 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.990 local terms energy: -185.099279 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -440.085120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.085120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.085120 (E_RNA) where: Base-Base interactions energy: -267.102 where: short stacking energy: -112.220 Base-Backbone interact. energy: -2.359 local terms energy: -170.623320 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -17.948 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -231.017596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.017596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.017596 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -59.107 Base-Backbone interact. energy: -2.005 local terms energy: -150.857515 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: 0.003 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -902.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.126379 (E_RNA) where: Base-Base interactions energy: -618.845 where: short stacking energy: -274.863 Base-Backbone interact. energy: -0.154 local terms energy: -283.126858 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -86.143 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -871.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.221880 (E_RNA) where: Base-Base interactions energy: -596.149 where: short stacking energy: -246.748 Base-Backbone interact. energy: -1.316 local terms energy: -273.757037 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -771.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.498133 (E_RNA) where: Base-Base interactions energy: -521.248 where: short stacking energy: -206.473 Base-Backbone interact. energy: 1.761 local terms energy: -252.010911 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -67.634 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -833.188332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.188332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.188332 (E_RNA) where: Base-Base interactions energy: -586.886 where: short stacking energy: -247.756 Base-Backbone interact. energy: -2.004 local terms energy: -244.298082 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -707.663907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.663907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.663907 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -204.512 Base-Backbone interact. energy: -0.992 local terms energy: -238.337161 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -41.200 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -637.765968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.765968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765968 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.358 local terms energy: -215.116156 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -53.161 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: 198 Temperature: 1.200000 Total energy: -569.267430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267430 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.398 local terms energy: -205.495530 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -32.524 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -489.547681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.547681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.547681 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -140.049 Base-Backbone interact. energy: -1.253 local terms energy: -177.444755 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -22.263 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -432.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.088937 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -135.410 Base-Backbone interact. energy: -1.008 local terms energy: -166.777173 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -17.732 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -213.410910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.410910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.410910 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -43.013 Base-Backbone interact. energy: -2.034 local terms energy: -155.011724 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: 8.651 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: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -901.614207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.614207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.614207 (E_RNA) where: Base-Base interactions energy: -624.828 where: short stacking energy: -272.776 Base-Backbone interact. energy: -1.173 local terms energy: -275.613013 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -42.659 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -871.515072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.515072 (E_RNA) where: Base-Base interactions energy: -596.347 where: short stacking energy: -237.963 Base-Backbone interact. energy: -2.477 local terms energy: -272.691135 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -811.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.847513 (E_RNA) where: Base-Base interactions energy: -562.595 where: short stacking energy: -245.675 Base-Backbone interact. energy: -0.324 local terms energy: -248.928263 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -71.368 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -840.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.053862 (E_RNA) where: Base-Base interactions energy: -592.677 where: short stacking energy: -225.641 Base-Backbone interact. energy: -1.648 local terms energy: -245.729648 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -63.341 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: 199 Temperature: 1.100000 Total energy: -718.655838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.655838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.655838 (E_RNA) where: Base-Base interactions energy: -481.353 where: short stacking energy: -207.740 Base-Backbone interact. energy: -1.633 local terms energy: -235.669668 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -632.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.737943 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -173.564 Base-Backbone interact. energy: 0.310 local terms energy: -188.570505 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -35.200 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -617.881992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.881992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881992 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -186.147 Base-Backbone interact. energy: -1.089 local terms energy: -214.540996 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -46.977 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -420.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.552824 (E_RNA) where: Base-Base interactions energy: -233.837 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.919 local terms energy: -185.796724 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -27.252 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -395.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.888589 (E_RNA) where: Base-Base interactions energy: -217.277 where: short stacking energy: -101.717 Base-Backbone interact. energy: 1.261 local terms energy: -179.872705 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -248.119145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.119145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.119145 (E_RNA) where: Base-Base interactions energy: -108.673 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.808 local terms energy: -138.638104 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: 6.932 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -898.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.589694 (E_RNA) where: Base-Base interactions energy: -607.882 where: short stacking energy: -267.759 Base-Backbone interact. energy: -0.347 local terms energy: -290.360703 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -84.148 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -880.889383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.889383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.889383 (E_RNA) where: Base-Base interactions energy: -617.921 where: short stacking energy: -249.700 Base-Backbone interact. energy: -2.449 local terms energy: -260.520190 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -856.430945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.430945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.430945 (E_RNA) where: Base-Base interactions energy: -602.939 where: short stacking energy: -256.179 Base-Backbone interact. energy: -0.786 local terms energy: -252.706500 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -74.122 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -801.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536352 (E_RNA) where: Base-Base interactions energy: -541.981 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.148 local terms energy: -259.407530 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -71.560 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -737.690967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.690967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.690967 (E_RNA) where: Base-Base interactions energy: -479.426 where: short stacking energy: -236.907 Base-Backbone interact. energy: -0.571 local terms energy: -257.694468 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -668.385653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.385653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.385653 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -175.895 Base-Backbone interact. energy: 3.262 local terms energy: -214.583668 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -589.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115512 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -179.942 Base-Backbone interact. energy: -1.029 local terms energy: -216.571029 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -421.025465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.025465 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -111.051 Base-Backbone interact. energy: 0.403 local terms energy: -168.535940 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -19.695 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -472.678779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678779 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -123.257 Base-Backbone interact. energy: -1.234 local terms energy: -176.854379 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -19.754 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -226.988502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.988502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.988502 (E_RNA) where: Base-Base interactions energy: -99.146 where: short stacking energy: -61.996 Base-Backbone interact. energy: 1.466 local terms energy: -129.308731 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: 11.507 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -918.148004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.148004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.148004 (E_RNA) where: Base-Base interactions energy: -627.562 where: short stacking energy: -288.961 Base-Backbone interact. energy: -0.695 local terms energy: -289.891606 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -85.565 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -870.889300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.889300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.889300 (E_RNA) where: Base-Base interactions energy: -597.425 where: short stacking energy: -252.558 Base-Backbone interact. energy: -2.163 local terms energy: -271.300391 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -79.598 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: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -857.812866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.812866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.812866 (E_RNA) where: Base-Base interactions energy: -590.448 where: short stacking energy: -243.760 Base-Backbone interact. energy: -3.200 local terms energy: -264.164602 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -71.112 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -766.240806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.240806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.240806 (E_RNA) where: Base-Base interactions energy: -518.348 where: short stacking energy: -224.798 Base-Backbone interact. energy: 0.247 local terms energy: -248.139635 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -718.274988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.274988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.274988 (E_RNA) where: Base-Base interactions energy: -477.859 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.129 local terms energy: -240.286943 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -62.695 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -619.295912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.295912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.295912 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -159.563 Base-Backbone interact. energy: -1.101 local terms energy: -197.339084 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -41.231 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -550.250026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250026 (E_RNA) where: Base-Base interactions energy: -335.753 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.708 local terms energy: -213.788817 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -482.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.304079 (E_RNA) where: Base-Base interactions energy: -293.189 where: short stacking energy: -130.638 Base-Backbone interact. energy: 0.437 local terms energy: -189.551787 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -23.744 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -402.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.182780 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -110.304 Base-Backbone interact. energy: -1.873 local terms energy: -165.384652 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -9.784 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -219.895819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.895819 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -58.860 Base-Backbone interact. energy: 0.949 local terms energy: -149.294394 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: 7.175 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -879.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.568094 (E_RNA) where: Base-Base interactions energy: -607.580 where: short stacking energy: -276.736 Base-Backbone interact. energy: -0.902 local terms energy: -271.086643 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -76.025 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -862.077329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.077329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.077329 (E_RNA) where: Base-Base interactions energy: -599.842 where: short stacking energy: -247.074 Base-Backbone interact. energy: -0.741 local terms energy: -261.493966 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -74.841 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -877.144656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.144656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.144656 (E_RNA) where: Base-Base interactions energy: -624.983 where: short stacking energy: -264.233 Base-Backbone interact. energy: -0.689 local terms energy: -251.472439 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -36.686 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -795.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.843583 (E_RNA) where: Base-Base interactions energy: -532.605 where: short stacking energy: -224.565 Base-Backbone interact. energy: -0.478 local terms energy: -262.760687 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -62.854 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -697.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.164718 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -203.419 Base-Backbone interact. energy: 0.319 local terms energy: -229.608849 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -640.307174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.307174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.307174 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -180.365 Base-Backbone interact. energy: 1.949 local terms energy: -238.155109 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -55.765 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -483.167212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.167212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167212 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.481 local terms energy: -174.602477 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -553.661166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661166 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -170.333 Base-Backbone interact. energy: 1.034 local terms energy: -186.756069 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -412.895379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.895379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.895379 (E_RNA) where: Base-Base interactions energy: -242.350 where: short stacking energy: -96.763 Base-Backbone interact. energy: -1.223 local terms energy: -169.322854 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -15.952 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -230.875331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.875331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.875331 (E_RNA) where: Base-Base interactions energy: -92.889 where: short stacking energy: -63.340 Base-Backbone interact. energy: 0.798 local terms energy: -138.783649 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: 10.544 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -896.835793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.835793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.835793 (E_RNA) where: Base-Base interactions energy: -616.698 where: short stacking energy: -282.393 Base-Backbone interact. energy: -0.616 local terms energy: -279.522012 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -83.961 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -866.000862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.000862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.000862 (E_RNA) where: Base-Base interactions energy: -594.515 where: short stacking energy: -240.694 Base-Backbone interact. energy: -2.403 local terms energy: -269.083023 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -860.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.075897 (E_RNA) where: Base-Base interactions energy: -596.476 where: short stacking energy: -251.210 Base-Backbone interact. energy: -1.770 local terms energy: -261.829458 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -77.379 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -783.064029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.064029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.064029 (E_RNA) where: Base-Base interactions energy: -534.075 where: short stacking energy: -224.160 Base-Backbone interact. energy: -0.273 local terms energy: -248.715562 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -711.118003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.118003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.118003 (E_RNA) where: Base-Base interactions energy: -471.296 where: short stacking energy: -211.099 Base-Backbone interact. energy: 0.078 local terms energy: -239.899930 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -68.401 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -641.932142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.932142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.932142 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.225 local terms energy: -217.234424 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -49.389 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -495.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997866 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -143.017 Base-Backbone interact. energy: 0.193 local terms energy: -190.114192 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -26.965 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -386.056308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.056308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.056308 (E_RNA) where: Base-Base interactions energy: -223.962 where: short stacking energy: -110.475 Base-Backbone interact. energy: 0.237 local terms energy: -162.331418 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -14.018 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: 203 Temperature: 1.300000 Total energy: -531.338189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.338189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338189 (E_RNA) where: Base-Base interactions energy: -351.792 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.515 local terms energy: -179.031533 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -32.583 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: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -212.028074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.028074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.028074 (E_RNA) where: Base-Base interactions energy: -58.708 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.169 local terms energy: -153.150818 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: 13.514 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -927.798843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.798843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.798843 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -283.611 Base-Backbone interact. energy: -0.558 local terms energy: -302.742463 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -93.180 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -888.895293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.895293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.895293 (E_RNA) where: Base-Base interactions energy: -603.466 where: short stacking energy: -246.470 Base-Backbone interact. energy: -2.660 local terms energy: -282.768883 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -68.507 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -789.450295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.450295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.450295 (E_RNA) where: Base-Base interactions energy: -538.826 where: short stacking energy: -225.478 Base-Backbone interact. energy: -0.342 local terms energy: -250.282206 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -36.345 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -836.877317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.877317 (E_RNA) where: Base-Base interactions energy: -571.529 where: short stacking energy: -245.062 Base-Backbone interact. energy: -3.060 local terms energy: -262.288950 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -74.274 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -620.594440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.594440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.594440 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -162.336 Base-Backbone interact. energy: -1.805 local terms energy: -214.203508 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -38.435 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: 204 Temperature: 1.150000 Total energy: -668.093350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.093350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.093350 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.153 local terms energy: -228.281411 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -52.266 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -502.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.642101 (E_RNA) where: Base-Base interactions energy: -296.976 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.093 local terms energy: -205.572702 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -33.682 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -389.077246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.077246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.077246 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -110.716 Base-Backbone interact. energy: -4.137 local terms energy: -159.559255 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -4.552 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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -516.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455892 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -127.515 Base-Backbone interact. energy: 0.397 local terms energy: -171.961065 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -16.872 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -233.888098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.888098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.888098 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -81.067 Base-Backbone interact. energy: -1.053 local terms energy: -147.418707 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -916.240238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.240238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.240238 (E_RNA) where: Base-Base interactions energy: -616.949 where: short stacking energy: -272.728 Base-Backbone interact. energy: -0.369 local terms energy: -298.921558 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -89.499 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -880.397888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.397888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.397888 (E_RNA) where: Base-Base interactions energy: -630.213 where: short stacking energy: -260.534 Base-Backbone interact. energy: 3.090 local terms energy: -253.274551 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -790.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.942529 (E_RNA) where: Base-Base interactions energy: -537.956 where: short stacking energy: -225.855 Base-Backbone interact. energy: -0.726 local terms energy: -252.260790 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -861.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.860007 (E_RNA) where: Base-Base interactions energy: -596.146 where: short stacking energy: -246.944 Base-Backbone interact. energy: -1.669 local terms energy: -264.045136 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -73.193 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: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -653.407894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.407894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.407894 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -188.520 Base-Backbone interact. energy: -0.787 local terms energy: -216.122175 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -713.527270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.527270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527270 (E_RNA) where: Base-Base interactions energy: -474.026 where: short stacking energy: -207.799 Base-Backbone interact. energy: -0.870 local terms energy: -238.631226 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -59.434 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -517.901406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901406 (E_RNA) where: Base-Base interactions energy: -320.997 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.391 local terms energy: -196.513527 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -513.623087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623087 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -157.180 Base-Backbone interact. energy: 0.345 local terms energy: -192.695078 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -32.218 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -392.510264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.510264 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.457 local terms energy: -181.014082 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -231.475256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.475256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475256 (E_RNA) where: Base-Base interactions energy: -82.471 where: short stacking energy: -67.953 Base-Backbone interact. energy: -1.389 local terms energy: -147.615073 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -910.154104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.154104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.154104 (E_RNA) where: Base-Base interactions energy: -605.185 where: short stacking energy: -275.997 Base-Backbone interact. energy: -1.024 local terms energy: -303.944362 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -91.249 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -890.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.837855 (E_RNA) where: Base-Base interactions energy: -616.186 where: short stacking energy: -245.596 Base-Backbone interact. energy: -1.362 local terms energy: -273.290786 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -74.256 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -844.999029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.999029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.999029 (E_RNA) where: Base-Base interactions energy: -589.933 where: short stacking energy: -245.694 Base-Backbone interact. energy: -0.899 local terms energy: -254.167188 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -76.515 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -779.815045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.815045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.815045 (E_RNA) where: Base-Base interactions energy: -528.823 where: short stacking energy: -216.324 Base-Backbone interact. energy: -0.978 local terms energy: -250.014192 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -59.968 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: 206 Temperature: 1.100000 Total energy: -726.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.880838 (E_RNA) where: Base-Base interactions energy: -486.073 where: short stacking energy: -225.178 Base-Backbone interact. energy: -2.032 local terms energy: -238.775515 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -64.012 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -627.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.516649 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -171.284 Base-Backbone interact. energy: -1.783 local terms energy: -204.989030 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -573.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537960 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.521 local terms energy: -203.934429 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -23.186 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -541.748911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.748911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748911 (E_RNA) where: Base-Base interactions energy: -343.455 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.424 local terms energy: -197.870188 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -413.285348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.285348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.285348 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -113.213 Base-Backbone interact. energy: -1.694 local terms energy: -167.948330 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -207.652085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.652085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.652085 (E_RNA) where: Base-Base interactions energy: -64.676 where: short stacking energy: -50.077 Base-Backbone interact. energy: -1.364 local terms energy: -141.611124 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: 15.269 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -901.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.643184 (E_RNA) where: Base-Base interactions energy: -612.242 where: short stacking energy: -296.205 Base-Backbone interact. energy: -0.947 local terms energy: -288.453677 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -91.368 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -865.671566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.671566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.671566 (E_RNA) where: Base-Base interactions energy: -602.806 where: short stacking energy: -248.712 Base-Backbone interact. energy: -1.390 local terms energy: -261.476159 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -64.233 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -867.179797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.179797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.179797 (E_RNA) where: Base-Base interactions energy: -587.078 where: short stacking energy: -251.868 Base-Backbone interact. energy: -0.953 local terms energy: -279.148985 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -79.920 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -791.137509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.137509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.137509 (E_RNA) where: Base-Base interactions energy: -541.654 where: short stacking energy: -231.606 Base-Backbone interact. energy: -1.406 local terms energy: -248.077638 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -67.611 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -722.285765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.285765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.285765 (E_RNA) where: Base-Base interactions energy: -475.516 where: short stacking energy: -218.634 Base-Backbone interact. energy: 1.110 local terms energy: -247.880059 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -60.807 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -627.995522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.995522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.995522 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -171.314 Base-Backbone interact. energy: -1.243 local terms energy: -215.664202 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -572.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979018 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -168.880 Base-Backbone interact. energy: -1.052 local terms energy: -211.460281 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -557.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477203 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.458 local terms energy: -212.987797 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -39.698 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -358.198143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198143 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -115.495 Base-Backbone interact. energy: 0.115 local terms energy: -158.976449 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -219.812105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.812105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.812105 (E_RNA) where: Base-Base interactions energy: -72.571 where: short stacking energy: -58.795 Base-Backbone interact. energy: -1.492 local terms energy: -145.749660 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -891.158265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.158265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.158265 (E_RNA) where: Base-Base interactions energy: -621.858 where: short stacking energy: -271.466 Base-Backbone interact. energy: -0.355 local terms energy: -268.945641 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -69.617 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -902.681029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.681029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.681029 (E_RNA) where: Base-Base interactions energy: -616.916 where: short stacking energy: -271.291 Base-Backbone interact. energy: -0.294 local terms energy: -285.470541 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -88.991 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -820.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.970342 (E_RNA) where: Base-Base interactions energy: -552.537 where: short stacking energy: -245.172 Base-Backbone interact. energy: -0.998 local terms energy: -267.435452 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -73.558 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -814.525545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.525545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.525545 (E_RNA) where: Base-Base interactions energy: -574.177 where: short stacking energy: -240.924 Base-Backbone interact. energy: -1.214 local terms energy: -239.134823 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -712.593637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.593637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.593637 (E_RNA) where: Base-Base interactions energy: -476.702 where: short stacking energy: -202.145 Base-Backbone interact. energy: -0.620 local terms energy: -235.272045 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -62.006 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -633.807858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.807858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.807858 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.775 local terms energy: -210.942715 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -48.249 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -561.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989306 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -173.412 Base-Backbone interact. energy: 0.244 local terms energy: -200.031181 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -31.638 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: 208 Temperature: 1.250000 Total energy: -536.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470241 (E_RNA) where: Base-Base interactions energy: -339.194 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.919 local terms energy: -196.356999 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -26.585 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -409.043765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043765 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.011 local terms energy: -165.840232 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -10.080 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -214.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584648 (E_RNA) where: Base-Base interactions energy: -69.460 where: short stacking energy: -67.402 Base-Backbone interact. energy: 0.794 local terms energy: -145.918491 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: 2.880 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -899.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.809237 (E_RNA) where: Base-Base interactions energy: -633.860 where: short stacking energy: -254.565 Base-Backbone interact. energy: -0.337 local terms energy: -265.612292 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -901.640512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.640512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.640512 (E_RNA) where: Base-Base interactions energy: -604.219 where: short stacking energy: -287.727 Base-Backbone interact. energy: -0.006 local terms energy: -297.414823 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -89.837 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -817.083842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.083842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.083842 (E_RNA) where: Base-Base interactions energy: -546.707 where: short stacking energy: -248.252 Base-Backbone interact. energy: -0.867 local terms energy: -269.509759 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -76.004 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -812.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362596 (E_RNA) where: Base-Base interactions energy: -557.108 where: short stacking energy: -219.371 Base-Backbone interact. energy: -0.093 local terms energy: -255.160888 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -65.022 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -739.471222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.471222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.471222 (E_RNA) where: Base-Base interactions energy: -499.022 where: short stacking energy: -227.137 Base-Backbone interact. energy: -0.573 local terms energy: -239.875501 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -75.430 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: 209 Temperature: 1.150000 Total energy: -630.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.189245 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -169.955 Base-Backbone interact. energy: -1.255 local terms energy: -228.455151 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -49.588 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -546.947115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947115 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -152.928 Base-Backbone interact. energy: 2.076 local terms energy: -190.050551 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -510.285504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.285504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285504 (E_RNA) where: Base-Base interactions energy: -315.615 where: short stacking energy: -131.642 Base-Backbone interact. energy: -1.718 local terms energy: -192.953106 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -30.764 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -399.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.830046 (E_RNA) where: Base-Base interactions energy: -221.660 where: short stacking energy: -114.745 Base-Backbone interact. energy: 0.557 local terms energy: -178.727166 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -211.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.469534 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -48.092 Base-Backbone interact. energy: -0.637 local terms energy: -152.679246 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -893.743747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.743747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.743747 (E_RNA) where: Base-Base interactions energy: -614.911 where: short stacking energy: -257.873 Base-Backbone interact. energy: -2.293 local terms energy: -276.539167 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -44.808 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -896.451989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.451989 (E_RNA) where: Base-Base interactions energy: -604.574 where: short stacking energy: -278.548 Base-Backbone interact. energy: -1.367 local terms energy: -290.511100 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -86.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -842.350149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.350149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.350149 (E_RNA) where: Base-Base interactions energy: -587.214 where: short stacking energy: -244.798 Base-Backbone interact. energy: -1.533 local terms energy: -253.603524 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -70.327 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -772.902139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.902139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.902139 (E_RNA) where: Base-Base interactions energy: -523.146 where: short stacking energy: -223.529 Base-Backbone interact. energy: -0.967 local terms energy: -248.788754 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -66.807 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -751.950064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.950064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.950064 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -230.709 Base-Backbone interact. energy: -1.353 local terms energy: -247.063938 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -69.227 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -599.509861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509861 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -167.703 Base-Backbone interact. energy: -1.253 local terms energy: -211.354420 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -40.992 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -512.547977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.547977 (E_RNA) where: Base-Base interactions energy: -316.238 where: short stacking energy: -155.318 Base-Backbone interact. energy: 1.381 local terms energy: -197.690820 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -25.923 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -466.095439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.095439 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.705 local terms energy: -174.853111 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -22.213 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: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -386.762702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.762702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762702 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -122.736 Base-Backbone interact. energy: -3.500 local terms energy: -155.747942 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -220.327966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.327966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.327966 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -66.911 Base-Backbone interact. energy: -1.185 local terms energy: -140.872311 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -0.308 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -897.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.778735 (E_RNA) where: Base-Base interactions energy: -628.248 where: short stacking energy: -250.492 Base-Backbone interact. energy: -0.942 local terms energy: -268.588127 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -893.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.520101 (E_RNA) where: Base-Base interactions energy: -602.796 where: short stacking energy: -265.132 Base-Backbone interact. energy: -0.354 local terms energy: -290.369877 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -85.910 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -851.860791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.860791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.860791 (E_RNA) where: Base-Base interactions energy: -594.237 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.507 local terms energy: -257.117227 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -65.498 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -771.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.401326 (E_RNA) where: Base-Base interactions energy: -521.486 where: short stacking energy: -232.074 Base-Backbone interact. energy: -1.663 local terms energy: -248.252866 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -733.550673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.550673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.550673 (E_RNA) where: Base-Base interactions energy: -497.461 where: short stacking energy: -217.010 Base-Backbone interact. energy: 0.931 local terms energy: -237.021054 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -645.600576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.600576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.600576 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -191.470 Base-Backbone interact. energy: 1.225 local terms energy: -226.923307 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -503.659303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659303 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.503 local terms energy: -193.806278 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -30.260 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -522.047271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047271 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.806 local terms energy: -178.303365 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -27.072 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -402.164893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.164893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.164893 (E_RNA) where: Base-Base interactions energy: -226.753 where: short stacking energy: -105.069 Base-Backbone interact. energy: -2.709 local terms energy: -172.702804 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -239.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.336565 (E_RNA) where: Base-Base interactions energy: -75.566 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.999 local terms energy: -162.771700 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -902.018688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.018688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.018688 (E_RNA) where: Base-Base interactions energy: -624.223 where: short stacking energy: -267.498 Base-Backbone interact. energy: -1.121 local terms energy: -276.674213 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -895.290644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.290644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.290644 (E_RNA) where: Base-Base interactions energy: -612.150 where: short stacking energy: -271.466 Base-Backbone interact. energy: -1.117 local terms energy: -282.024131 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -74.734 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -867.065038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.065038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.065038 (E_RNA) where: Base-Base interactions energy: -613.123 where: short stacking energy: -256.187 Base-Backbone interact. energy: -1.319 local terms energy: -252.623873 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -804.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.263031 (E_RNA) where: Base-Base interactions energy: -531.805 where: short stacking energy: -228.685 Base-Backbone interact. energy: -0.324 local terms energy: -272.134286 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -71.163 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -734.160983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.160983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160983 (E_RNA) where: Base-Base interactions energy: -506.998 where: short stacking energy: -212.839 Base-Backbone interact. energy: -0.842 local terms energy: -226.320598 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -634.382424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.382424 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -188.698 Base-Backbone interact. energy: -1.566 local terms energy: -218.750587 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -579.233050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233050 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -161.604 Base-Backbone interact. energy: 0.222 local terms energy: -210.432923 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -27.680 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -513.296092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296092 (E_RNA) where: Base-Base interactions energy: -323.516 where: short stacking energy: -168.599 Base-Backbone interact. energy: 5.559 local terms energy: -195.339393 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -379.555349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.555349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.555349 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -96.030 Base-Backbone interact. energy: 0.578 local terms energy: -158.051670 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -236.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.927181 (E_RNA) where: Base-Base interactions energy: -82.397 where: short stacking energy: -75.381 Base-Backbone interact. energy: 1.176 local terms energy: -155.707020 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -897.617360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.617360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.617360 (E_RNA) where: Base-Base interactions energy: -621.004 where: short stacking energy: -252.857 Base-Backbone interact. energy: -1.102 local terms energy: -275.511371 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -70.547 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -878.170296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.170296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.170296 (E_RNA) where: Base-Base interactions energy: -608.863 where: short stacking energy: -263.334 Base-Backbone interact. energy: 1.349 local terms energy: -270.656540 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -852.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.353491 (E_RNA) where: Base-Base interactions energy: -590.947 where: short stacking energy: -248.127 Base-Backbone interact. energy: -1.932 local terms energy: -259.474784 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -69.777 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -782.482773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.482773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.482773 (E_RNA) where: Base-Base interactions energy: -528.420 where: short stacking energy: -223.913 Base-Backbone interact. energy: 2.179 local terms energy: -256.241159 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -74.820 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -748.409388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.409388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.409388 (E_RNA) where: Base-Base interactions energy: -515.746 where: short stacking energy: -205.734 Base-Backbone interact. energy: -0.474 local terms energy: -232.189648 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -54.645 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -615.009183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.009183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009183 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -166.719 Base-Backbone interact. energy: -1.045 local terms energy: -218.364200 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -41.716 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -572.229588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229588 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.425 local terms energy: -203.818556 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -31.232 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -453.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.562422 (E_RNA) where: Base-Base interactions energy: -287.002 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.421 local terms energy: -166.139827 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -14.819 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -391.304773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304773 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -130.725 Base-Backbone interact. energy: -1.389 local terms energy: -144.002644 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -15.693 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -223.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.338529 (E_RNA) where: Base-Base interactions energy: -84.527 where: short stacking energy: -71.669 Base-Backbone interact. energy: 0.748 local terms energy: -139.559195 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: 3.651 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -890.897705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.897705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.897705 (E_RNA) where: Base-Base interactions energy: -615.866 where: short stacking energy: -266.855 Base-Backbone interact. energy: -0.156 local terms energy: -274.875448 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -78.668 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -876.124545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.124545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.124545 (E_RNA) where: Base-Base interactions energy: -603.831 where: short stacking energy: -251.441 Base-Backbone interact. energy: -1.469 local terms energy: -270.824032 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -857.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.209611 (E_RNA) where: Base-Base interactions energy: -598.414 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.047 local terms energy: -257.748924 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -68.737 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -788.732909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.732909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.732909 (E_RNA) where: Base-Base interactions energy: -532.560 where: short stacking energy: -209.919 Base-Backbone interact. energy: -1.218 local terms energy: -254.954532 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -64.440 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -724.505467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.505467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.505467 (E_RNA) where: Base-Base interactions energy: -481.241 where: short stacking energy: -208.443 Base-Backbone interact. energy: -1.101 local terms energy: -242.163579 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -59.901 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -602.989786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989786 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -176.695 Base-Backbone interact. energy: 0.769 local terms energy: -234.954021 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -53.755 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -589.896559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896559 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -192.342 Base-Backbone interact. energy: -0.619 local terms energy: -201.170558 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -43.993 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.621490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621490 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.635 local terms energy: -177.158675 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -33.718 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -395.383352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383352 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -109.821 Base-Backbone interact. energy: -1.690 local terms energy: -158.515896 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -15.511 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -224.862390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.862390 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.473 local terms energy: -145.743389 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -911.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.022325 (E_RNA) where: Base-Base interactions energy: -621.051 where: short stacking energy: -280.978 Base-Backbone interact. energy: -1.716 local terms energy: -288.255956 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -83.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -881.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.010243 (E_RNA) where: Base-Base interactions energy: -614.949 where: short stacking energy: -244.823 Base-Backbone interact. energy: -0.060 local terms energy: -266.000837 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -42.042 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -843.081293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.081293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.081293 (E_RNA) where: Base-Base interactions energy: -588.683 where: short stacking energy: -251.130 Base-Backbone interact. energy: -0.692 local terms energy: -253.706408 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -68.390 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -801.488141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.488141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.488141 (E_RNA) where: Base-Base interactions energy: -547.492 where: short stacking energy: -223.711 Base-Backbone interact. energy: -1.076 local terms energy: -252.920653 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -73.568 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -747.683037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.683037 (E_RNA) where: Base-Base interactions energy: -505.427 where: short stacking energy: -226.032 Base-Backbone interact. energy: 0.532 local terms energy: -242.787304 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -600.440497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440497 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -186.804 Base-Backbone interact. energy: -1.154 local terms energy: -204.133967 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -44.434 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -593.033537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033537 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.462 local terms energy: -198.748060 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -452.515296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.515296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.515296 (E_RNA) where: Base-Base interactions energy: -278.667 where: short stacking energy: -142.273 Base-Backbone interact. energy: 0.659 local terms energy: -174.506893 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -13.911 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -340.405087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.405087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.405087 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -107.007 Base-Backbone interact. energy: 1.157 local terms energy: -160.463689 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -5.291 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -272.497238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.497238 (E_RNA) where: Base-Base interactions energy: -127.700 where: short stacking energy: -88.121 Base-Backbone interact. energy: 0.107 local terms energy: -144.904367 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -902.771064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.771064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.771064 (E_RNA) where: Base-Base interactions energy: -635.370 where: short stacking energy: -266.864 Base-Backbone interact. energy: 0.411 local terms energy: -267.811547 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -876.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.463006 (E_RNA) where: Base-Base interactions energy: -616.018 where: short stacking energy: -262.009 Base-Backbone interact. energy: 1.745 local terms energy: -262.189567 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -79.974 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -830.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.608673 (E_RNA) where: Base-Base interactions energy: -561.890 where: short stacking energy: -239.630 Base-Backbone interact. energy: -1.471 local terms energy: -267.247492 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -61.991 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -776.050541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.050541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.050541 (E_RNA) where: Base-Base interactions energy: -540.035 where: short stacking energy: -217.805 Base-Backbone interact. energy: -1.055 local terms energy: -234.959611 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -57.343 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: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -695.794304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.794304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.794304 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -201.176 Base-Backbone interact. energy: -0.537 local terms energy: -248.396727 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -641.638178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.638178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.638178 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -183.273 Base-Backbone interact. energy: -1.318 local terms energy: -222.919820 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -40.121 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -514.906561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.906561 (E_RNA) where: Base-Base interactions energy: -334.103 where: short stacking energy: -147.034 Base-Backbone interact. energy: 0.428 local terms energy: -181.231062 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -27.847 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: 216 Temperature: 1.250000 Total energy: -486.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.804442 (E_RNA) where: Base-Base interactions energy: -293.308 where: short stacking energy: -119.241 Base-Backbone interact. energy: -1.786 local terms energy: -191.709985 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -19.890 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -268.543224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.543224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.543224 (E_RNA) where: Base-Base interactions energy: -117.438 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.058 local terms energy: -151.047496 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -1.930 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -324.028971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.028971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.028971 (E_RNA) where: Base-Base interactions energy: -172.545 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.866 local terms energy: -150.618401 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: 0.075 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -906.552065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.552065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552065 (E_RNA) where: Base-Base interactions energy: -636.578 where: short stacking energy: -258.961 Base-Backbone interact. energy: -1.803 local terms energy: -268.170918 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -76.023 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -876.335858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.335858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.335858 (E_RNA) where: Base-Base interactions energy: -592.141 where: short stacking energy: -273.100 Base-Backbone interact. energy: -0.093 local terms energy: -284.101834 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -84.700 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -834.659592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.659592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.659592 (E_RNA) where: Base-Base interactions energy: -578.301 where: short stacking energy: -250.620 Base-Backbone interact. energy: -3.732 local terms energy: -252.626473 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -787.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.828052 (E_RNA) where: Base-Base interactions energy: -531.823 where: short stacking energy: -220.027 Base-Backbone interact. energy: -1.436 local terms energy: -254.569115 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -41.409 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -698.438447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.438447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.438447 (E_RNA) where: Base-Base interactions energy: -469.054 where: short stacking energy: -205.800 Base-Backbone interact. energy: -1.815 local terms energy: -227.569697 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -55.647 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -638.037935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.037935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.037935 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -188.739 Base-Backbone interact. energy: -2.419 local terms energy: -221.339082 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -547.035902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035902 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -156.133 Base-Backbone interact. energy: 0.147 local terms energy: -202.453852 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -36.617 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -463.439350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439350 (E_RNA) where: Base-Base interactions energy: -282.540 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.936 local terms energy: -179.964196 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -262.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.647885 (E_RNA) where: Base-Base interactions energy: -107.883 where: short stacking energy: -52.466 Base-Backbone interact. energy: 4.044 local terms energy: -158.809087 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: 7.868 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -373.782488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782488 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -107.308 Base-Backbone interact. energy: -1.688 local terms energy: -159.426410 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -9.200 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -901.938966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.938966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.938966 (E_RNA) where: Base-Base interactions energy: -608.884 where: short stacking energy: -269.554 Base-Backbone interact. energy: -0.268 local terms energy: -292.786918 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -881.438817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.438817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.438817 (E_RNA) where: Base-Base interactions energy: -613.023 where: short stacking energy: -254.395 Base-Backbone interact. energy: -2.468 local terms energy: -265.947902 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -841.865457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.865457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.865457 (E_RNA) where: Base-Base interactions energy: -585.090 where: short stacking energy: -255.972 Base-Backbone interact. energy: -0.922 local terms energy: -255.853443 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -805.387141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.387141 (E_RNA) where: Base-Base interactions energy: -556.682 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.145 local terms energy: -248.559829 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -68.479 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -713.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.846836 (E_RNA) where: Base-Base interactions energy: -482.427 where: short stacking energy: -214.522 Base-Backbone interact. energy: 5.455 local terms energy: -236.874374 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -58.412 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -594.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056097 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -182.772 Base-Backbone interact. energy: -0.990 local terms energy: -197.838241 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -32.659 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -527.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828733 (E_RNA) where: Base-Base interactions energy: -340.116 where: short stacking energy: -146.460 Base-Backbone interact. energy: 4.887 local terms energy: -192.599441 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -467.340064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.340064 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -134.579 Base-Backbone interact. energy: -1.732 local terms energy: -174.103353 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -18.753 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -367.596368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.596368 (E_RNA) where: Base-Base interactions energy: -184.695 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.539 local terms energy: -182.362540 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: 1.832 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -261.949124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.949124 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.264 local terms energy: -148.421639 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -905.185460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.185460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.185460 (E_RNA) where: Base-Base interactions energy: -624.972 where: short stacking energy: -279.817 Base-Backbone interact. energy: -0.151 local terms energy: -280.062332 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -80.638 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -908.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.734182 (E_RNA) where: Base-Base interactions energy: -633.480 where: short stacking energy: -255.116 Base-Backbone interact. energy: -1.979 local terms energy: -273.275425 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -63.099 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -845.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.132361 (E_RNA) where: Base-Base interactions energy: -569.915 where: short stacking energy: -249.421 Base-Backbone interact. energy: -1.106 local terms energy: -274.111051 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -766.222011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.222011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.222011 (E_RNA) where: Base-Base interactions energy: -528.239 where: short stacking energy: -206.670 Base-Backbone interact. energy: 0.129 local terms energy: -238.112084 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -38.145 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -700.577471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.577471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.577471 (E_RNA) where: Base-Base interactions energy: -458.828 where: short stacking energy: -194.180 Base-Backbone interact. energy: -0.794 local terms energy: -240.956093 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -52.147 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -584.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752017 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -171.844 Base-Backbone interact. energy: 0.103 local terms energy: -219.589467 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -36.127 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -542.175230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175230 (E_RNA) where: Base-Base interactions energy: -344.944 where: short stacking energy: -142.904 Base-Backbone interact. energy: 0.491 local terms energy: -197.722299 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.905 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -479.186060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.186060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.186060 (E_RNA) where: Base-Base interactions energy: -302.674 where: short stacking energy: -124.652 Base-Backbone interact. energy: -1.542 local terms energy: -174.969365 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -26.822 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -303.939179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.939179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.939179 (E_RNA) where: Base-Base interactions energy: -139.866 where: short stacking energy: -83.447 Base-Backbone interact. energy: 0.181 local terms energy: -164.254436 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -25.333 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -271.295977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.295977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295977 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -75.665 Base-Backbone interact. energy: -1.371 local terms energy: -152.969368 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -6.311 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -909.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.366349 (E_RNA) where: Base-Base interactions energy: -620.554 where: short stacking energy: -277.502 Base-Backbone interact. energy: 1.410 local terms energy: -290.222248 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -892.388585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.388585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.388585 (E_RNA) where: Base-Base interactions energy: -616.228 where: short stacking energy: -257.503 Base-Backbone interact. energy: -1.697 local terms energy: -274.463773 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -844.554479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.554479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.554479 (E_RNA) where: Base-Base interactions energy: -594.998 where: short stacking energy: -251.232 Base-Backbone interact. energy: -0.476 local terms energy: -249.080403 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -72.284 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -766.724319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.724319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.724319 (E_RNA) where: Base-Base interactions energy: -519.161 where: short stacking energy: -223.242 Base-Backbone interact. energy: -0.948 local terms energy: -246.615895 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -61.726 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: 220 Temperature: 1.100000 Total energy: -717.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.578329 (E_RNA) where: Base-Base interactions energy: -486.779 where: short stacking energy: -209.384 Base-Backbone interact. energy: -1.567 local terms energy: -229.232053 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -59.813 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -634.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.679150 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -199.414 Base-Backbone interact. energy: -1.304 local terms energy: -216.162739 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.296 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -530.203229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.203229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203229 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.761 local terms energy: -192.769201 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -31.066 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -489.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147738 (E_RNA) where: Base-Base interactions energy: -299.002 where: short stacking energy: -144.026 Base-Backbone interact. energy: -1.205 local terms energy: -188.941105 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -22.033 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -268.053395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.053395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.053395 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.527 local terms energy: -152.347128 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -4.201 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -249.289788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.289788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.289788 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -73.796 Base-Backbone interact. energy: -1.263 local terms energy: -158.490075 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -10.013 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -917.388133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.388133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.388133 (E_RNA) where: Base-Base interactions energy: -627.914 where: short stacking energy: -279.709 Base-Backbone interact. energy: -0.728 local terms energy: -288.746463 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -884.352776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.352776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.352776 (E_RNA) where: Base-Base interactions energy: -613.312 where: short stacking energy: -254.717 Base-Backbone interact. energy: -1.592 local terms energy: -269.448754 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -821.588991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.588991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.588991 (E_RNA) where: Base-Base interactions energy: -556.637 where: short stacking energy: -239.190 Base-Backbone interact. energy: 0.053 local terms energy: -265.004451 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -73.559 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -781.087151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.087151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.087151 (E_RNA) where: Base-Base interactions energy: -524.128 where: short stacking energy: -233.910 Base-Backbone interact. energy: -0.484 local terms energy: -256.474888 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -72.183 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -712.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.203346 (E_RNA) where: Base-Base interactions energy: -481.691 where: short stacking energy: -212.409 Base-Backbone interact. energy: -0.776 local terms energy: -229.736118 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -65.050 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -618.267342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.267342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267342 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -184.018 Base-Backbone interact. energy: -0.214 local terms energy: -227.892229 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -50.392 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: 221 Temperature: 1.200000 Total energy: -551.707208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707208 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.372 local terms energy: -186.618209 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -479.197357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.197357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197357 (E_RNA) where: Base-Base interactions energy: -305.716 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.639 local terms energy: -172.842160 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -292.290226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290226 (E_RNA) where: Base-Base interactions energy: -139.960 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.253 local terms energy: -152.077160 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -0.942 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -245.631349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.631349 (E_RNA) where: Base-Base interactions energy: -93.331 where: short stacking energy: -81.637 Base-Backbone interact. energy: 1.279 local terms energy: -153.578790 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -904.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.004655 (E_RNA) where: Base-Base interactions energy: -612.213 where: short stacking energy: -284.345 Base-Backbone interact. energy: -0.523 local terms energy: -291.268910 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -83.723 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -873.006233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.006233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.006233 (E_RNA) where: Base-Base interactions energy: -614.806 where: short stacking energy: -257.727 Base-Backbone interact. energy: -0.946 local terms energy: -257.254510 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -67.165 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -813.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.047061 (E_RNA) where: Base-Base interactions energy: -549.962 where: short stacking energy: -240.107 Base-Backbone interact. energy: -0.673 local terms energy: -262.411603 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -70.871 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -757.152141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.152141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.152141 (E_RNA) where: Base-Base interactions energy: -499.305 where: short stacking energy: -213.706 Base-Backbone interact. energy: -1.868 local terms energy: -255.978974 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -62.811 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -724.207578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.207578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.207578 (E_RNA) where: Base-Base interactions energy: -497.805 where: short stacking energy: -207.922 Base-Backbone interact. energy: 0.261 local terms energy: -226.664154 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -54.295 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -628.123534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.123534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.123534 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.517 local terms energy: -221.431507 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -51.172 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -548.013559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.013559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.013559 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -156.686 Base-Backbone interact. energy: -2.037 local terms energy: -188.943172 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.947 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -516.522266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.522266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.522266 (E_RNA) where: Base-Base interactions energy: -311.891 where: short stacking energy: -137.643 Base-Backbone interact. energy: -3.542 local terms energy: -201.089270 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -27.122 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -261.192768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.192768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.192768 (E_RNA) where: Base-Base interactions energy: -119.960 where: short stacking energy: -85.853 Base-Backbone interact. energy: 2.205 local terms energy: -143.436989 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: 3.270 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -267.014281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.014281 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -69.441 Base-Backbone interact. energy: 0.827 local terms energy: -168.724006 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -8.336 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -915.149988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.149988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.149988 (E_RNA) where: Base-Base interactions energy: -613.712 where: short stacking energy: -277.787 Base-Backbone interact. energy: -0.827 local terms energy: -300.610462 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -90.613 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -861.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.221811 (E_RNA) where: Base-Base interactions energy: -609.187 where: short stacking energy: -251.499 Base-Backbone interact. energy: 0.749 local terms energy: -252.783498 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -59.150 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -837.169863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.169863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.169863 (E_RNA) where: Base-Base interactions energy: -590.268 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.530 local terms energy: -246.371797 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -63.562 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -766.994200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.994200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.994200 (E_RNA) where: Base-Base interactions energy: -509.910 where: short stacking energy: -201.615 Base-Backbone interact. energy: -0.977 local terms energy: -256.107235 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -732.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.895777 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -236.848 Base-Backbone interact. energy: -0.376 local terms energy: -245.748803 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -621.096483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.096483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.096483 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -201.788 Base-Backbone interact. energy: -0.447 local terms energy: -202.968440 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -50.013 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -579.754690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754690 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.570 local terms energy: -206.616661 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -31.175 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -483.368855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.368855 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.124 local terms energy: -168.315609 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -261.299512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.299512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.299512 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.455 local terms energy: -150.715573 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -5.425 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -248.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.533096 (E_RNA) where: Base-Base interactions energy: -119.619 where: short stacking energy: -81.576 Base-Backbone interact. energy: 0.428 local terms energy: -129.341184 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: 8.516 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -906.507967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.507967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.507967 (E_RNA) where: Base-Base interactions energy: -626.027 where: short stacking energy: -261.281 Base-Backbone interact. energy: -0.291 local terms energy: -280.190530 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -77.809 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -858.677113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.677113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.677113 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -255.450 Base-Backbone interact. energy: -0.909 local terms energy: -256.822931 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -829.452596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.452596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.452596 (E_RNA) where: Base-Base interactions energy: -563.695 where: short stacking energy: -236.007 Base-Backbone interact. energy: -1.463 local terms energy: -264.294639 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -65.096 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -789.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.277227 (E_RNA) where: Base-Base interactions energy: -525.580 where: short stacking energy: -223.392 Base-Backbone interact. energy: -0.439 local terms energy: -263.258332 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -76.786 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -707.318327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.318327 (E_RNA) where: Base-Base interactions energy: -471.415 where: short stacking energy: -211.208 Base-Backbone interact. energy: -1.736 local terms energy: -234.166810 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -616.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016254 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.199 local terms energy: -208.226861 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -48.352 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: 224 Temperature: 1.200000 Total energy: -533.334405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.334405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.334405 (E_RNA) where: Base-Base interactions energy: -324.213 where: short stacking energy: -144.421 Base-Backbone interact. energy: -1.101 local terms energy: -208.020657 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -24.630 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -565.695213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695213 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -143.922 Base-Backbone interact. energy: -1.140 local terms energy: -201.398706 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -286.690461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.690461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.690461 (E_RNA) where: Base-Base interactions energy: -135.790 where: short stacking energy: -84.897 Base-Backbone interact. energy: -1.631 local terms energy: -149.269289 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -0.388 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -221.528636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.528636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.528636 (E_RNA) where: Base-Base interactions energy: -71.946 where: short stacking energy: -60.306 Base-Backbone interact. energy: 4.121 local terms energy: -153.704250 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -897.550322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.550322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.550322 (E_RNA) where: Base-Base interactions energy: -605.005 where: short stacking energy: -264.828 Base-Backbone interact. energy: -0.279 local terms energy: -292.265615 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -80.392 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -863.442274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.442274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.442274 (E_RNA) where: Base-Base interactions energy: -601.811 where: short stacking energy: -249.134 Base-Backbone interact. energy: -0.820 local terms energy: -260.811696 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -72.073 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -860.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.568833 (E_RNA) where: Base-Base interactions energy: -604.980 where: short stacking energy: -256.396 Base-Backbone interact. energy: -1.336 local terms energy: -254.252705 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -68.782 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -773.759366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.759366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.759366 (E_RNA) where: Base-Base interactions energy: -519.584 where: short stacking energy: -232.824 Base-Backbone interact. energy: -0.317 local terms energy: -253.858907 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -74.002 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -715.451866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.451866 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -211.313 Base-Backbone interact. energy: 0.990 local terms energy: -234.148585 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -57.920 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -603.357111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357111 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -182.000 Base-Backbone interact. energy: -1.711 local terms energy: -220.251400 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -38.805 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -516.998616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998616 (E_RNA) where: Base-Base interactions energy: -321.838 where: short stacking energy: -157.272 Base-Backbone interact. energy: -3.005 local terms energy: -192.156097 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -20.474 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -513.218538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.218538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.218538 (E_RNA) where: Base-Base interactions energy: -320.253 where: short stacking energy: -138.403 Base-Backbone interact. energy: -1.583 local terms energy: -191.382550 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -32.644 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -298.865955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.865955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865955 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -92.553 Base-Backbone interact. energy: 1.388 local terms energy: -152.049341 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -224.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754172 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -56.713 Base-Backbone interact. energy: -1.770 local terms energy: -142.436793 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 6.307 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -913.522874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.522874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.522874 (E_RNA) where: Base-Base interactions energy: -613.484 where: short stacking energy: -279.160 Base-Backbone interact. energy: 0.318 local terms energy: -300.356800 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -87.231 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: 226 Temperature: 0.950000 Total energy: -869.374452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.374452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.374452 (E_RNA) where: Base-Base interactions energy: -601.005 where: short stacking energy: -248.151 Base-Backbone interact. energy: -2.271 local terms energy: -266.098668 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -71.375 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -873.908148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.908148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.908148 (E_RNA) where: Base-Base interactions energy: -614.503 where: short stacking energy: -256.400 Base-Backbone interact. energy: -2.014 local terms energy: -257.391159 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -791.326089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.326089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.326089 (E_RNA) where: Base-Base interactions energy: -529.358 where: short stacking energy: -237.833 Base-Backbone interact. energy: -0.695 local terms energy: -261.273038 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -75.756 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -711.122282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.122282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.122282 (E_RNA) where: Base-Base interactions energy: -477.648 where: short stacking energy: -201.400 Base-Backbone interact. energy: -0.443 local terms energy: -233.031074 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -53.421 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -587.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560792 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.901 local terms energy: -215.659324 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -38.225 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: 226 Temperature: 1.200000 Total energy: -569.385335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385335 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -163.004 Base-Backbone interact. energy: 0.191 local terms energy: -204.388340 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -517.300926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300926 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -143.871 Base-Backbone interact. energy: 0.848 local terms energy: -202.190724 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -27.089 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -236.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.586612 (E_RNA) where: Base-Base interactions energy: -77.012 where: short stacking energy: -69.670 Base-Backbone interact. energy: -1.053 local terms energy: -158.521498 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -221.941416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.941416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.941416 (E_RNA) where: Base-Base interactions energy: -79.578 where: short stacking energy: -51.235 Base-Backbone interact. energy: 0.681 local terms energy: -143.044488 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: 7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -912.662442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.662442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.662442 (E_RNA) where: Base-Base interactions energy: -615.250 where: short stacking energy: -297.242 Base-Backbone interact. energy: -1.305 local terms energy: -296.107020 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -881.445842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.445842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.445842 (E_RNA) where: Base-Base interactions energy: -619.830 where: short stacking energy: -253.445 Base-Backbone interact. energy: -1.509 local terms energy: -260.106656 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -69.631 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -846.639110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.639110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.639110 (E_RNA) where: Base-Base interactions energy: -582.712 where: short stacking energy: -256.560 Base-Backbone interact. energy: -1.969 local terms energy: -261.958002 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -70.748 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -792.086026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.086026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.086026 (E_RNA) where: Base-Base interactions energy: -542.597 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.697 local terms energy: -248.792447 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -69.160 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -711.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.318895 (E_RNA) where: Base-Base interactions energy: -479.102 where: short stacking energy: -204.826 Base-Backbone interact. energy: 0.035 local terms energy: -232.251482 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -56.608 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -602.884426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884426 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -179.495 Base-Backbone interact. energy: 0.070 local terms energy: -214.219046 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -44.697 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -566.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517197 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.517 local terms energy: -192.719069 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -40.930 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -479.370959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.370959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370959 (E_RNA) where: Base-Base interactions energy: -287.188 where: short stacking energy: -138.934 Base-Backbone interact. energy: -1.566 local terms energy: -190.617249 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -37.849 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -227.841363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.841363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.841363 (E_RNA) where: Base-Base interactions energy: -86.185 where: short stacking energy: -75.577 Base-Backbone interact. energy: -3.393 local terms energy: -138.263312 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: 8.781 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -241.957929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.957929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.957929 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -58.730 Base-Backbone interact. energy: 0.534 local terms energy: -134.887617 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: 12.138 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -904.303317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.303317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.303317 (E_RNA) where: Base-Base interactions energy: -617.044 where: short stacking energy: -270.102 Base-Backbone interact. energy: -2.306 local terms energy: -284.952597 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -888.197380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.197380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.197380 (E_RNA) where: Base-Base interactions energy: -593.081 where: short stacking energy: -267.404 Base-Backbone interact. energy: -0.626 local terms energy: -294.490418 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -90.312 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: 228 Temperature: 1.000000 Total energy: -838.529023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.529023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.529023 (E_RNA) where: Base-Base interactions energy: -581.512 where: short stacking energy: -256.463 Base-Backbone interact. energy: -3.293 local terms energy: -253.724010 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -69.864 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -771.581090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.581090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.581090 (E_RNA) where: Base-Base interactions energy: -524.275 where: short stacking energy: -225.349 Base-Backbone interact. energy: -0.366 local terms energy: -246.940721 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -68.084 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -719.716916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.716916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.716916 (E_RNA) where: Base-Base interactions energy: -476.081 where: short stacking energy: -208.673 Base-Backbone interact. energy: -0.881 local terms energy: -242.754626 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -63.550 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -618.044883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.044883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.044883 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -188.085 Base-Backbone interact. energy: 0.101 local terms energy: -219.181515 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -45.254 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -558.763825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763825 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -179.663 Base-Backbone interact. energy: -2.535 local terms energy: -171.381194 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -34.648 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -466.160934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160934 (E_RNA) where: Base-Base interactions energy: -285.154 where: short stacking energy: -137.352 Base-Backbone interact. energy: -1.206 local terms energy: -179.801142 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -247.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.811945 (E_RNA) where: Base-Base interactions energy: -85.431 where: short stacking energy: -64.501 Base-Backbone interact. energy: 0.081 local terms energy: -162.462536 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -0.475 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -218.932867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.932867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.932867 (E_RNA) where: Base-Base interactions energy: -98.402 where: short stacking energy: -74.871 Base-Backbone interact. energy: -1.101 local terms energy: -119.430133 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: 8.920 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -904.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.843749 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -250.850 Base-Backbone interact. energy: -1.405 local terms energy: -278.125422 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -65.995 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -849.321195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.321195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.321195 (E_RNA) where: Base-Base interactions energy: -580.398 where: short stacking energy: -241.265 Base-Backbone interact. energy: -2.273 local terms energy: -266.650506 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -860.263013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.263013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.263013 (E_RNA) where: Base-Base interactions energy: -591.701 where: short stacking energy: -266.017 Base-Backbone interact. energy: 0.419 local terms energy: -268.981138 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -745.970663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.970663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.970663 (E_RNA) where: Base-Base interactions energy: -509.371 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.515 local terms energy: -236.084362 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -722.188367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.188367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.188367 (E_RNA) where: Base-Base interactions energy: -481.374 where: short stacking energy: -205.613 Base-Backbone interact. energy: 0.183 local terms energy: -240.996927 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -62.336 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -581.488216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488216 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -176.232 Base-Backbone interact. energy: 0.529 local terms energy: -187.848162 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -36.865 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -675.859110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.859110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.859110 (E_RNA) where: Base-Base interactions energy: -455.670 where: short stacking energy: -205.673 Base-Backbone interact. energy: 1.154 local terms energy: -221.343111 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -55.370 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -530.441710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441710 (E_RNA) where: Base-Base interactions energy: -323.737 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.248 local terms energy: -206.456203 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -34.466 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -243.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.585066 (E_RNA) where: Base-Base interactions energy: -109.990 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.954 local terms energy: -132.641741 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -208.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.064583 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -73.335 Base-Backbone interact. energy: -1.453 local terms energy: -127.307865 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: 3.430 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -908.498899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.498899 (E_RNA) where: Base-Base interactions energy: -633.896 where: short stacking energy: -261.676 Base-Backbone interact. energy: -0.869 local terms energy: -273.734392 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -65.527 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -857.659283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.659283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.659283 (E_RNA) where: Base-Base interactions energy: -592.508 where: short stacking energy: -257.357 Base-Backbone interact. energy: 3.171 local terms energy: -268.321948 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -862.969105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.969105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.969105 (E_RNA) where: Base-Base interactions energy: -596.751 where: short stacking energy: -285.450 Base-Backbone interact. energy: -0.985 local terms energy: -265.232909 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -82.146 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -756.079251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.079251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.079251 (E_RNA) where: Base-Base interactions energy: -501.769 where: short stacking energy: -223.332 Base-Backbone interact. energy: -0.821 local terms energy: -253.489056 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -69.264 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -761.246525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.246525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246525 (E_RNA) where: Base-Base interactions energy: -528.702 where: short stacking energy: -219.846 Base-Backbone interact. energy: 0.713 local terms energy: -233.257074 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -593.363488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363488 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -172.527 Base-Backbone interact. energy: 0.049 local terms energy: -221.565131 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -45.877 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -652.636550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.636550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.636550 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -190.397 Base-Backbone interact. energy: 0.284 local terms energy: -206.418596 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -46.354 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -491.423549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.423549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.423549 (E_RNA) where: Base-Base interactions energy: -298.831 where: short stacking energy: -143.743 Base-Backbone interact. energy: 0.738 local terms energy: -193.331247 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -26.411 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -233.174370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.174370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.174370 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -68.650 Base-Backbone interact. energy: -1.587 local terms energy: -149.766186 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: 0.533 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -228.954978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.954978 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -77.725 Base-Backbone interact. energy: -1.417 local terms energy: -137.717026 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: 6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -908.689702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.689702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.689702 (E_RNA) where: Base-Base interactions energy: -633.038 where: short stacking energy: -256.723 Base-Backbone interact. energy: -1.216 local terms energy: -274.435678 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -68.928 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -873.544988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.544988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544988 (E_RNA) where: Base-Base interactions energy: -604.560 where: short stacking energy: -268.354 Base-Backbone interact. energy: -0.384 local terms energy: -268.600913 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -845.296298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.296298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.296298 (E_RNA) where: Base-Base interactions energy: -564.700 where: short stacking energy: -234.585 Base-Backbone interact. energy: -0.809 local terms energy: -279.787607 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -757.693232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.693232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.693232 (E_RNA) where: Base-Base interactions energy: -509.422 where: short stacking energy: -204.504 Base-Backbone interact. energy: -1.224 local terms energy: -247.046883 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -762.709812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.709812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709812 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -215.254 Base-Backbone interact. energy: -1.445 local terms energy: -234.544701 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -56.051 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: 231 Temperature: 1.150000 Total energy: -688.927862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.927862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.927862 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -205.730 Base-Backbone interact. energy: -0.580 local terms energy: -247.573144 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -64.739 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.516221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.516221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516221 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -168.068 Base-Backbone interact. energy: -1.450 local terms energy: -204.267211 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -33.607 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -506.127147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.127147 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -145.602 Base-Backbone interact. energy: 0.249 local terms energy: -205.784660 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -244.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639602 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -76.059 Base-Backbone interact. energy: -1.269 local terms energy: -161.939160 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: 4.133 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -210.268776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268776 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -69.989 Base-Backbone interact. energy: 2.615 local terms energy: -126.995665 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -900.902666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.902666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.902666 (E_RNA) where: Base-Base interactions energy: -631.865 where: short stacking energy: -256.215 Base-Backbone interact. energy: -2.836 local terms energy: -266.201348 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -881.712293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.712293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.712293 (E_RNA) where: Base-Base interactions energy: -596.230 where: short stacking energy: -285.735 Base-Backbone interact. energy: -0.185 local terms energy: -285.297139 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -85.089 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -849.024193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.024193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.024193 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -245.076 Base-Backbone interact. energy: -1.727 local terms energy: -260.168867 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -71.826 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -792.396817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.396817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.396817 (E_RNA) where: Base-Base interactions energy: -530.755 where: short stacking energy: -249.320 Base-Backbone interact. energy: 1.866 local terms energy: -263.507345 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -71.512 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -779.902626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.902626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.902626 (E_RNA) where: Base-Base interactions energy: -531.585 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.875 local terms energy: -247.442644 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -64.099 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -686.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.233327 (E_RNA) where: Base-Base interactions energy: -454.785 where: short stacking energy: -196.377 Base-Backbone interact. energy: -2.129 local terms energy: -229.319413 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -559.998731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998731 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -163.811 Base-Backbone interact. energy: 1.082 local terms energy: -176.711537 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -30.193 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -479.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482682 (E_RNA) where: Base-Base interactions energy: -306.774 where: short stacking energy: -130.666 Base-Backbone interact. energy: 1.635 local terms energy: -174.343610 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -21.538 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -237.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.177113 (E_RNA) where: Base-Base interactions energy: -75.324 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.384 local terms energy: -161.468903 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -3.823 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -225.591541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591541 (E_RNA) where: Base-Base interactions energy: -89.564 where: short stacking energy: -66.566 Base-Backbone interact. energy: 1.796 local terms energy: -137.824471 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 1.753 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -908.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.273983 (E_RNA) where: Base-Base interactions energy: -634.242 where: short stacking energy: -255.153 Base-Backbone interact. energy: -2.708 local terms energy: -271.323829 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -61.220 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -876.108143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.108143 (E_RNA) where: Base-Base interactions energy: -587.997 where: short stacking energy: -262.075 Base-Backbone interact. energy: -0.547 local terms energy: -287.564041 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -846.867501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.867501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.867501 (E_RNA) where: Base-Base interactions energy: -585.412 where: short stacking energy: -253.130 Base-Backbone interact. energy: -0.688 local terms energy: -260.768048 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -779.662828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.662828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.662828 (E_RNA) where: Base-Base interactions energy: -537.453 where: short stacking energy: -227.533 Base-Backbone interact. energy: -0.989 local terms energy: -241.221498 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -60.244 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -755.986882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.986882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.986882 (E_RNA) where: Base-Base interactions energy: -500.207 where: short stacking energy: -240.888 Base-Backbone interact. energy: 0.070 local terms energy: -255.850197 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -631.875976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.875976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.875976 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -185.049 Base-Backbone interact. energy: 0.258 local terms energy: -215.906770 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -44.640 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -550.478109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478109 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -159.280 Base-Backbone interact. energy: -1.486 local terms energy: -193.555878 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -430.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239966 (E_RNA) where: Base-Base interactions energy: -237.056 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.741 local terms energy: -192.443173 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -26.766 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -242.312793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.312793 (E_RNA) where: Base-Base interactions energy: -107.557 where: short stacking energy: -67.813 Base-Backbone interact. energy: -1.160 local terms energy: -133.596125 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: 6.767 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -208.913278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.913278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.913278 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -68.589 Base-Backbone interact. energy: 0.607 local terms energy: -127.529568 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: 10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -904.215535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.215535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.215535 (E_RNA) where: Base-Base interactions energy: -602.377 where: short stacking energy: -274.622 Base-Backbone interact. energy: -0.175 local terms energy: -301.663899 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -92.080 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -889.984969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.984969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.984969 (E_RNA) where: Base-Base interactions energy: -628.092 where: short stacking energy: -269.983 Base-Backbone interact. energy: -1.431 local terms energy: -260.462100 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -67.591 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -843.679245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.679245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.679245 (E_RNA) where: Base-Base interactions energy: -591.161 where: short stacking energy: -251.660 Base-Backbone interact. energy: -0.853 local terms energy: -251.665386 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -66.583 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -776.400189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.400189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.400189 (E_RNA) where: Base-Base interactions energy: -517.381 where: short stacking energy: -228.235 Base-Backbone interact. energy: -1.197 local terms energy: -257.822086 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -69.355 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -743.495536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.495536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.495536 (E_RNA) where: Base-Base interactions energy: -500.666 where: short stacking energy: -211.214 Base-Backbone interact. energy: -0.919 local terms energy: -241.910973 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -64.344 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -657.124021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.124021 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -190.274 Base-Backbone interact. energy: -1.180 local terms energy: -222.790316 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -45.054 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -539.954843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954843 (E_RNA) where: Base-Base interactions energy: -339.133 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.887 local terms energy: -199.935256 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -31.579 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -397.553578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553578 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -134.368 Base-Backbone interact. energy: 7.232 local terms energy: -172.867177 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -28.502 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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -225.641737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.641737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.641737 (E_RNA) where: Base-Base interactions energy: -95.547 where: short stacking energy: -83.096 Base-Backbone interact. energy: 1.744 local terms energy: -131.839185 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -5.435 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -236.318544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.318544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.318544 (E_RNA) where: Base-Base interactions energy: -92.150 where: short stacking energy: -77.453 Base-Backbone interact. energy: 0.076 local terms energy: -144.244686 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -7.295 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -887.881722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.881722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.881722 (E_RNA) where: Base-Base interactions energy: -605.282 where: short stacking energy: -269.952 Base-Backbone interact. energy: 1.634 local terms energy: -284.233836 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -81.787 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -882.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.111527 (E_RNA) where: Base-Base interactions energy: -612.909 where: short stacking energy: -264.415 Base-Backbone interact. energy: -1.312 local terms energy: -267.890462 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -66.096 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -834.860938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.860938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.860938 (E_RNA) where: Base-Base interactions energy: -588.876 where: short stacking energy: -250.923 Base-Backbone interact. energy: 1.048 local terms energy: -247.033459 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -65.533 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -775.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.876457 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -229.969 Base-Backbone interact. energy: 2.895 local terms energy: -253.708501 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -70.478 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -753.722867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.722867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.722867 (E_RNA) where: Base-Base interactions energy: -499.412 where: short stacking energy: -230.808 Base-Backbone interact. energy: -1.089 local terms energy: -253.222084 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -674.989257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.989257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.989257 (E_RNA) where: Base-Base interactions energy: -463.746 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.936 local terms energy: -210.306613 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -43.379 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -547.241778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241778 (E_RNA) where: Base-Base interactions energy: -346.809 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.831 local terms energy: -199.601321 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -33.298 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -400.619040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.619040 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -114.520 Base-Backbone interact. energy: 1.194 local terms energy: -178.093313 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -10.777 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -281.146176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.146176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146176 (E_RNA) where: Base-Base interactions energy: -143.411 where: short stacking energy: -80.247 Base-Backbone interact. energy: 0.791 local terms energy: -138.525987 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -16.198 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -240.081724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.081724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081724 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.700 local terms energy: -147.885671 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -895.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.363426 (E_RNA) where: Base-Base interactions energy: -628.270 where: short stacking energy: -255.233 Base-Backbone interact. energy: 0.301 local terms energy: -267.394603 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -62.986 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -866.610817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.610817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.610817 (E_RNA) where: Base-Base interactions energy: -589.841 where: short stacking energy: -269.165 Base-Backbone interact. energy: -1.100 local terms energy: -275.669931 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -829.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.656089 (E_RNA) where: Base-Base interactions energy: -586.709 where: short stacking energy: -232.576 Base-Backbone interact. energy: -0.576 local terms energy: -242.371447 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -64.496 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -782.668029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.668029 (E_RNA) where: Base-Base interactions energy: -527.972 where: short stacking energy: -221.810 Base-Backbone interact. energy: -1.540 local terms energy: -253.155883 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -724.164093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.164093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.164093 (E_RNA) where: Base-Base interactions energy: -483.825 where: short stacking energy: -219.307 Base-Backbone interact. energy: -0.861 local terms energy: -239.477719 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -678.422611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.422611 (E_RNA) where: Base-Base interactions energy: -457.371 where: short stacking energy: -193.919 Base-Backbone interact. energy: -2.145 local terms energy: -218.906510 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.711217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711217 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -185.670 Base-Backbone interact. energy: -0.558 local terms energy: -205.108932 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -46.102 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -411.175300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.175300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.175300 (E_RNA) where: Base-Base interactions energy: -247.621 where: short stacking energy: -117.556 Base-Backbone interact. energy: -1.064 local terms energy: -162.490685 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -15.626 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -239.233726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.233726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.233726 (E_RNA) where: Base-Base interactions energy: -94.600 where: short stacking energy: -57.498 Base-Backbone interact. energy: -2.020 local terms energy: -142.613539 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 5.373 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -258.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.351802 (E_RNA) where: Base-Base interactions energy: -107.245 where: short stacking energy: -65.194 Base-Backbone interact. energy: 7.772 local terms energy: -158.879136 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: 0.610 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -895.561643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.561643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.561643 (E_RNA) where: Base-Base interactions energy: -623.069 where: short stacking energy: -254.926 Base-Backbone interact. energy: -1.357 local terms energy: -271.135278 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -68.965 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -872.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.637464 (E_RNA) where: Base-Base interactions energy: -602.305 where: short stacking energy: -265.214 Base-Backbone interact. energy: -1.567 local terms energy: -268.765203 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -83.360 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -852.440242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.440242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440242 (E_RNA) where: Base-Base interactions energy: -575.011 where: short stacking energy: -233.161 Base-Backbone interact. energy: -1.830 local terms energy: -275.599308 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -65.826 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -776.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.040804 (E_RNA) where: Base-Base interactions energy: -525.823 where: short stacking energy: -233.881 Base-Backbone interact. energy: 1.243 local terms energy: -251.461363 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -61.586 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -755.276387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.276387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.276387 (E_RNA) where: Base-Base interactions energy: -519.010 where: short stacking energy: -227.994 Base-Backbone interact. energy: -0.835 local terms energy: -235.430952 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -653.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484125 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.801 local terms energy: -221.605129 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.002 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -609.697929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.697929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697929 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -184.259 Base-Backbone interact. energy: 3.463 local terms energy: -222.782386 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -38.909 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -401.982775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.982775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.982775 (E_RNA) where: Base-Base interactions energy: -232.038 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.155 local terms energy: -169.789799 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -311.647571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.647571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.647571 (E_RNA) where: Base-Base interactions energy: -153.848 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.870 local terms energy: -156.929558 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -3.327 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -324.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.478755 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -90.757 Base-Backbone interact. energy: -1.054 local terms energy: -152.845352 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -2.771 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -890.283851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.283851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.283851 (E_RNA) where: Base-Base interactions energy: -606.462 where: short stacking energy: -265.211 Base-Backbone interact. energy: -2.224 local terms energy: -281.597239 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -84.217 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -873.660000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.660000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.660000 (E_RNA) where: Base-Base interactions energy: -613.240 where: short stacking energy: -254.325 Base-Backbone interact. energy: 2.046 local terms energy: -262.465970 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -65.973 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -853.286050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.286050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.286050 (E_RNA) where: Base-Base interactions energy: -576.667 where: short stacking energy: -249.894 Base-Backbone interact. energy: -2.366 local terms energy: -274.252525 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -73.919 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -768.848267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.848267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.848267 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -227.553 Base-Backbone interact. energy: 2.113 local terms energy: -234.657257 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -64.577 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -738.521241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.521241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.521241 (E_RNA) where: Base-Base interactions energy: -502.232 where: short stacking energy: -212.589 Base-Backbone interact. energy: 0.278 local terms energy: -236.567413 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -59.804 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -673.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.949362 (E_RNA) where: Base-Base interactions energy: -453.727 where: short stacking energy: -183.694 Base-Backbone interact. energy: 0.387 local terms energy: -220.610315 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -582.232851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232851 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -166.558 Base-Backbone interact. energy: 0.589 local terms energy: -199.219094 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.336 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -433.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.377777 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -132.546 Base-Backbone interact. energy: -1.288 local terms energy: -190.852865 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -363.234263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.234263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234263 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -102.155 Base-Backbone interact. energy: -1.230 local terms energy: -173.166631 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -5.520 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -286.530477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.530477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.530477 (E_RNA) where: Base-Base interactions energy: -136.868 where: short stacking energy: -74.455 Base-Backbone interact. energy: -0.385 local terms energy: -149.276909 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -1.191 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -892.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.383868 (E_RNA) where: Base-Base interactions energy: -594.964 where: short stacking energy: -253.562 Base-Backbone interact. energy: 0.046 local terms energy: -297.466227 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -83.356 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -878.603704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.603704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.603704 (E_RNA) where: Base-Base interactions energy: -623.420 where: short stacking energy: -260.391 Base-Backbone interact. energy: -0.756 local terms energy: -254.427623 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -67.763 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -837.848315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.848315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.848315 (E_RNA) where: Base-Base interactions energy: -580.983 where: short stacking energy: -227.846 Base-Backbone interact. energy: -1.473 local terms energy: -255.392482 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -63.226 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -781.095349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.095349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.095349 (E_RNA) where: Base-Base interactions energy: -529.046 where: short stacking energy: -232.942 Base-Backbone interact. energy: -1.200 local terms energy: -250.849044 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -67.477 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -750.568572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.568572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.568572 (E_RNA) where: Base-Base interactions energy: -519.892 where: short stacking energy: -216.439 Base-Backbone interact. energy: -0.154 local terms energy: -230.522059 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -61.295 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -670.167842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.167842 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.405 local terms energy: -229.424710 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -53.023 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -580.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355767 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.400 local terms energy: -195.773226 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -27.181 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -408.032649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.032649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.032649 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -108.663 Base-Backbone interact. energy: -1.335 local terms energy: -175.175526 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -16.740 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -354.826276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.826276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.826276 (E_RNA) where: Base-Base interactions energy: -182.646 where: short stacking energy: -91.981 Base-Backbone interact. energy: 1.445 local terms energy: -173.626140 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -241.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.052832 (E_RNA) where: Base-Base interactions energy: -115.754 where: short stacking energy: -87.846 Base-Backbone interact. energy: 2.225 local terms energy: -127.524125 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: 3.892 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -916.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.732760 (E_RNA) where: Base-Base interactions energy: -636.022 where: short stacking energy: -257.156 Base-Backbone interact. energy: -1.831 local terms energy: -278.879830 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -43.725 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -881.943052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.943052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.943052 (E_RNA) where: Base-Base interactions energy: -601.754 where: short stacking energy: -273.289 Base-Backbone interact. energy: -0.053 local terms energy: -280.136090 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -78.820 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -830.891749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.891749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.891749 (E_RNA) where: Base-Base interactions energy: -571.897 where: short stacking energy: -240.637 Base-Backbone interact. energy: -1.269 local terms energy: -257.725424 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -67.152 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: 240 Temperature: 1.050000 Total energy: -776.349757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.349757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.349757 (E_RNA) where: Base-Base interactions energy: -525.396 where: short stacking energy: -214.100 Base-Backbone interact. energy: -0.952 local terms energy: -250.002379 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -62.150 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -745.319112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.319112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.319112 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -216.724 Base-Backbone interact. energy: 2.932 local terms energy: -260.722665 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -636.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.404811 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -172.031 Base-Backbone interact. energy: -1.965 local terms energy: -218.444202 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -50.390 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -601.607194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607194 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.221 local terms energy: -207.073520 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -37.884 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -367.532000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.532000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.532000 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -100.211 Base-Backbone interact. energy: -1.714 local terms energy: -153.571582 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -7.998 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -346.381777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.381777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.381777 (E_RNA) where: Base-Base interactions energy: -175.678 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.602 local terms energy: -170.101980 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -225.079961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079961 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.832 local terms energy: -141.700363 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -901.831328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.831328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.831328 (E_RNA) where: Base-Base interactions energy: -636.979 where: short stacking energy: -257.390 Base-Backbone interact. energy: -1.878 local terms energy: -262.973836 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -848.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.958637 (E_RNA) where: Base-Base interactions energy: -585.021 where: short stacking energy: -229.932 Base-Backbone interact. energy: -1.357 local terms energy: -262.580591 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -873.989084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.989084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.989084 (E_RNA) where: Base-Base interactions energy: -592.029 where: short stacking energy: -250.589 Base-Backbone interact. energy: 0.144 local terms energy: -282.104060 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -78.768 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -769.667236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.667236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.667236 (E_RNA) where: Base-Base interactions energy: -526.020 where: short stacking energy: -235.841 Base-Backbone interact. energy: 0.656 local terms energy: -244.302285 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -63.785 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -731.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.614467 (E_RNA) where: Base-Base interactions energy: -517.129 where: short stacking energy: -227.542 Base-Backbone interact. energy: -1.272 local terms energy: -213.213556 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -59.331 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -607.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470692 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -165.794 Base-Backbone interact. energy: 1.764 local terms energy: -210.761196 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -37.026 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -609.596476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596476 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.115 local terms energy: -217.853789 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -437.881183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.881183 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.441 local terms energy: -184.533313 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -338.024702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024702 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -88.356 Base-Backbone interact. energy: -1.289 local terms energy: -153.714687 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -23.021 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -220.317326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317326 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -76.450 Base-Backbone interact. energy: 1.092 local terms energy: -145.397086 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -0.175 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -868.250077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.250077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.250077 (E_RNA) where: Base-Base interactions energy: -602.733 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.801 local terms energy: -264.715711 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -74.757 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -876.677364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.677364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.677364 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -253.125 Base-Backbone interact. energy: 1.359 local terms energy: -272.434865 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -67.504 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -887.722854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.722854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.722854 (E_RNA) where: Base-Base interactions energy: -593.274 where: short stacking energy: -267.827 Base-Backbone interact. energy: -0.369 local terms energy: -294.079615 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -759.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.169228 (E_RNA) where: Base-Base interactions energy: -508.679 where: short stacking energy: -217.822 Base-Backbone interact. energy: -0.940 local terms energy: -249.550060 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -736.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176827 (E_RNA) where: Base-Base interactions energy: -495.354 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.212 local terms energy: -240.610370 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -60.033 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -622.391500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.391500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.391500 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -181.248 Base-Backbone interact. energy: -0.309 local terms energy: -225.443532 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -51.319 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -598.663372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663372 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -171.972 Base-Backbone interact. energy: -2.306 local terms energy: -192.275106 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -32.012 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -384.267509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.267509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.267509 (E_RNA) where: Base-Base interactions energy: -206.660 where: short stacking energy: -110.594 Base-Backbone interact. energy: 0.968 local terms energy: -178.575176 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -357.027764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.027764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027764 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -111.009 Base-Backbone interact. energy: -2.988 local terms energy: -144.528854 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -13.777 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -222.873659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.873659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.873659 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -61.218 Base-Backbone interact. energy: 5.243 local terms energy: -154.813260 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -2.369 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -893.429584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.429584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.429584 (E_RNA) where: Base-Base interactions energy: -628.609 where: short stacking energy: -260.174 Base-Backbone interact. energy: -1.662 local terms energy: -263.159386 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -70.288 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -893.971474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.971474 (E_RNA) where: Base-Base interactions energy: -603.820 where: short stacking energy: -280.087 Base-Backbone interact. energy: -1.415 local terms energy: -288.736174 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -87.746 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -863.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.623420 (E_RNA) where: Base-Base interactions energy: -623.651 where: short stacking energy: -249.571 Base-Backbone interact. energy: -0.498 local terms energy: -239.474702 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -70.714 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -749.743036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.743036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.743036 (E_RNA) where: Base-Base interactions energy: -488.258 where: short stacking energy: -217.406 Base-Backbone interact. energy: -0.919 local terms energy: -260.565856 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -716.589502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.589502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589502 (E_RNA) where: Base-Base interactions energy: -486.324 where: short stacking energy: -198.813 Base-Backbone interact. energy: -2.074 local terms energy: -228.191574 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -53.921 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -617.266964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.266964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.266964 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -180.968 Base-Backbone interact. energy: -1.538 local terms energy: -208.703622 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -583.460902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460902 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -151.794 Base-Backbone interact. energy: 0.354 local terms energy: -211.204904 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -388.132906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.132906 (E_RNA) where: Base-Base interactions energy: -221.834 where: short stacking energy: -110.042 Base-Backbone interact. energy: 0.586 local terms energy: -166.884440 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -331.634943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.634943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634943 (E_RNA) where: Base-Base interactions energy: -183.409 where: short stacking energy: -92.920 Base-Backbone interact. energy: 0.587 local terms energy: -148.813538 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -1.909 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -240.463895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.463895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.463895 (E_RNA) where: Base-Base interactions energy: -84.737 where: short stacking energy: -81.822 Base-Backbone interact. energy: 1.281 local terms energy: -157.007311 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -7.356 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -917.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.462098 (E_RNA) where: Base-Base interactions energy: -614.731 where: short stacking energy: -272.327 Base-Backbone interact. energy: -0.147 local terms energy: -302.584091 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -881.374123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.374123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.374123 (E_RNA) where: Base-Base interactions energy: -609.377 where: short stacking energy: -251.464 Base-Backbone interact. energy: -1.091 local terms energy: -270.905891 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -75.333 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -855.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.008661 (E_RNA) where: Base-Base interactions energy: -596.071 where: short stacking energy: -243.261 Base-Backbone interact. energy: -2.595 local terms energy: -256.342765 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -744.492032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.492032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.492032 (E_RNA) where: Base-Base interactions energy: -504.787 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.605 local terms energy: -239.099860 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -727.005227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.005227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.005227 (E_RNA) where: Base-Base interactions energy: -487.112 where: short stacking energy: -198.914 Base-Backbone interact. energy: -0.854 local terms energy: -239.038551 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -60.633 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -633.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.338425 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -194.072 Base-Backbone interact. energy: 1.625 local terms energy: -217.810284 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -577.214119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214119 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -170.086 Base-Backbone interact. energy: -3.219 local terms energy: -204.113773 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -34.597 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -416.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.845475 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -106.558 Base-Backbone interact. energy: -1.796 local terms energy: -160.132763 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -11.309 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -324.289986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.289986 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.244 local terms energy: -162.442503 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -7.436 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -235.563328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.563328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563328 (E_RNA) where: Base-Base interactions energy: -80.785 where: short stacking energy: -63.455 Base-Backbone interact. energy: 0.219 local terms energy: -154.997518 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -22.119 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -912.395319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.395319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.395319 (E_RNA) where: Base-Base interactions energy: -634.284 where: short stacking energy: -283.069 Base-Backbone interact. energy: -0.291 local terms energy: -277.820323 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -83.988 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -867.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.361278 (E_RNA) where: Base-Base interactions energy: -599.082 where: short stacking energy: -237.739 Base-Backbone interact. energy: -2.760 local terms energy: -265.518748 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -850.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.118957 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -248.995 Base-Backbone interact. energy: -1.423 local terms energy: -267.383341 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -70.586 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -762.309363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.309363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.309363 (E_RNA) where: Base-Base interactions energy: -510.035 where: short stacking energy: -228.674 Base-Backbone interact. energy: 1.536 local terms energy: -253.810041 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -40.534 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -756.341313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.341313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.341313 (E_RNA) where: Base-Base interactions energy: -503.101 where: short stacking energy: -217.104 Base-Backbone interact. energy: -0.311 local terms energy: -252.929447 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -602.068080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068080 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -178.309 Base-Backbone interact. energy: -0.583 local terms energy: -200.741899 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -37.150 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -622.512944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.512944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.512944 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -190.669 Base-Backbone interact. energy: -1.874 local terms energy: -186.273341 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -456.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927399 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -136.784 Base-Backbone interact. energy: -1.614 local terms energy: -179.633158 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -23.637 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -301.398828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.398828 (E_RNA) where: Base-Base interactions energy: -142.683 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.935 local terms energy: -157.781155 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -1.956 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -253.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.465270 (E_RNA) where: Base-Base interactions energy: -91.668 where: short stacking energy: -72.963 Base-Backbone interact. energy: 1.033 local terms energy: -162.829997 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -9.956 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -912.416367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.416367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.416367 (E_RNA) where: Base-Base interactions energy: -626.003 where: short stacking energy: -264.451 Base-Backbone interact. energy: -2.009 local terms energy: -284.403915 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -86.241 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: 246 Temperature: 0.950000 Total energy: -879.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.136675 (E_RNA) where: Base-Base interactions energy: -604.099 where: short stacking energy: -248.690 Base-Backbone interact. energy: -2.923 local terms energy: -272.114725 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -74.273 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -843.156443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.156443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156443 (E_RNA) where: Base-Base interactions energy: -589.727 where: short stacking energy: -243.789 Base-Backbone interact. energy: 0.244 local terms energy: -253.672785 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -66.529 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -756.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.604630 (E_RNA) where: Base-Base interactions energy: -501.287 where: short stacking energy: -228.945 Base-Backbone interact. energy: -1.093 local terms energy: -254.224309 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -67.530 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -721.870666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.870666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.870666 (E_RNA) where: Base-Base interactions energy: -492.692 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.338 local terms energy: -228.840647 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -67.899 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -586.453000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453000 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -163.875 Base-Backbone interact. energy: 1.732 local terms energy: -207.740749 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -44.410 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -625.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.366971 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -156.707 Base-Backbone interact. energy: -1.495 local terms energy: -211.421366 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -453.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642959 (E_RNA) where: Base-Base interactions energy: -266.484 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.436 local terms energy: -187.594865 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -269.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301002 (E_RNA) where: Base-Base interactions energy: -122.625 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.494 local terms energy: -146.181749 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -1.471 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -297.993558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.993558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.993558 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.283 local terms energy: -151.242863 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -9.856 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -904.335918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.335918 (E_RNA) where: Base-Base interactions energy: -618.738 where: short stacking energy: -272.447 Base-Backbone interact. energy: -0.573 local terms energy: -285.025770 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -82.696 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -893.821935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.821935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.821935 (E_RNA) where: Base-Base interactions energy: -640.438 where: short stacking energy: -248.615 Base-Backbone interact. energy: 2.280 local terms energy: -255.663958 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -70.774 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -838.021619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.021619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.021619 (E_RNA) where: Base-Base interactions energy: -581.826 where: short stacking energy: -250.484 Base-Backbone interact. energy: 3.188 local terms energy: -259.383373 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -66.302 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -746.717120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.717120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.717120 (E_RNA) where: Base-Base interactions energy: -498.716 where: short stacking energy: -232.595 Base-Backbone interact. energy: -2.356 local terms energy: -245.644782 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -63.914 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -737.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.404744 (E_RNA) where: Base-Base interactions energy: -507.423 where: short stacking energy: -228.539 Base-Backbone interact. energy: 0.532 local terms energy: -230.513963 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.098 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -607.289113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289113 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -180.401 Base-Backbone interact. energy: -0.289 local terms energy: -191.868959 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -31.660 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -558.026801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026801 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -152.433 Base-Backbone interact. energy: 0.219 local terms energy: -202.993387 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -30.160 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -426.854189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.854189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.854189 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -120.213 Base-Backbone interact. energy: 1.656 local terms energy: -177.766918 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -21.875 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -245.469901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.469901 (E_RNA) where: Base-Base interactions energy: -85.030 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.772 local terms energy: -159.668044 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -13.805 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -292.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533425 (E_RNA) where: Base-Base interactions energy: -132.262 where: short stacking energy: -91.943 Base-Backbone interact. energy: -2.194 local terms energy: -158.077026 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -3.043 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: 248 Temperature: 0.900000 Total energy: -892.772706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.772706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.772706 (E_RNA) where: Base-Base interactions energy: -621.386 where: short stacking energy: -259.885 Base-Backbone interact. energy: -1.033 local terms energy: -270.354019 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -73.896 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -874.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.046712 (E_RNA) where: Base-Base interactions energy: -604.702 where: short stacking energy: -248.711 Base-Backbone interact. energy: 0.944 local terms energy: -270.289006 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -767.334407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.334407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.334407 (E_RNA) where: Base-Base interactions energy: -516.278 where: short stacking energy: -230.332 Base-Backbone interact. energy: -0.168 local terms energy: -250.887487 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -836.244731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.244731 (E_RNA) where: Base-Base interactions energy: -570.211 where: short stacking energy: -230.783 Base-Backbone interact. energy: -0.755 local terms energy: -265.278268 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -66.847 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -728.672820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.672820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.672820 (E_RNA) where: Base-Base interactions energy: -473.171 where: short stacking energy: -224.813 Base-Backbone interact. energy: -0.589 local terms energy: -254.912051 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -65.429 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -621.055441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.055441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.055441 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -178.985 Base-Backbone interact. energy: 0.476 local terms energy: -226.143055 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -569.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726632 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.514 local terms energy: -204.809327 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.032 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -427.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.142224 (E_RNA) where: Base-Base interactions energy: -261.369 where: short stacking energy: -132.559 Base-Backbone interact. energy: -1.006 local terms energy: -164.767816 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -15.510 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -284.350141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.350141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.350141 (E_RNA) where: Base-Base interactions energy: -135.688 where: short stacking energy: -90.650 Base-Backbone interact. energy: 0.035 local terms energy: -148.697479 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -5.724 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -219.927348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.927348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927348 (E_RNA) where: Base-Base interactions energy: -76.584 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.735 local terms energy: -142.608285 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -2.887 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: 249 Temperature: 0.900000 Total energy: -898.084542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.084542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.084542 (E_RNA) where: Base-Base interactions energy: -633.955 where: short stacking energy: -258.796 Base-Backbone interact. energy: -1.615 local terms energy: -262.514134 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -32.534 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -885.662750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.662750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.662750 (E_RNA) where: Base-Base interactions energy: -611.911 where: short stacking energy: -273.563 Base-Backbone interact. energy: -0.718 local terms energy: -273.033753 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -81.152 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -784.695462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.695462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.695462 (E_RNA) where: Base-Base interactions energy: -531.864 where: short stacking energy: -247.469 Base-Backbone interact. energy: -0.801 local terms energy: -252.029785 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -35.014 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -813.282653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.282653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.282653 (E_RNA) where: Base-Base interactions energy: -563.513 where: short stacking energy: -248.172 Base-Backbone interact. energy: -0.996 local terms energy: -248.774075 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -67.484 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -747.055092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.055092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.055092 (E_RNA) where: Base-Base interactions energy: -510.348 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.237 local terms energy: -236.470863 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -596.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791314 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -160.787 Base-Backbone interact. energy: 0.923 local terms energy: -196.921975 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.025 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -580.509273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509273 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -158.194 Base-Backbone interact. energy: 1.741 local terms energy: -192.785315 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -455.977249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977249 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.608 local terms energy: -190.910099 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -20.835 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -247.505549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.505549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.505549 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -76.604 Base-Backbone interact. energy: 1.461 local terms energy: -157.301834 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -8.171 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -241.283249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.283249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.283249 (E_RNA) where: Base-Base interactions energy: -104.977 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.694 local terms energy: -135.612681 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: 4.947 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -913.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.744717 (E_RNA) where: Base-Base interactions energy: -625.828 where: short stacking energy: -280.565 Base-Backbone interact. energy: -0.569 local terms energy: -287.347378 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -91.447 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -889.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.274091 (E_RNA) where: Base-Base interactions energy: -613.140 where: short stacking energy: -250.767 Base-Backbone interact. energy: -0.551 local terms energy: -275.583771 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -845.941242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.941242 (E_RNA) where: Base-Base interactions energy: -586.703 where: short stacking energy: -252.305 Base-Backbone interact. energy: -1.354 local terms energy: -257.883674 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -64.464 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -745.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.669059 (E_RNA) where: Base-Base interactions energy: -491.636 where: short stacking energy: -205.855 Base-Backbone interact. energy: -0.739 local terms energy: -253.294255 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -725.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.270120 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -227.732 Base-Backbone interact. energy: -0.062 local terms energy: -245.499295 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -596.288721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288721 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.402 local terms energy: -215.063208 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.690447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690447 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -152.387 Base-Backbone interact. energy: 0.100 local terms energy: -182.563333 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -22.126 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -419.444963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.444963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.444963 (E_RNA) where: Base-Base interactions energy: -251.754 where: short stacking energy: -116.169 Base-Backbone interact. energy: 1.526 local terms energy: -169.217155 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -10.170 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -259.172343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.172343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172343 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -62.958 Base-Backbone interact. energy: 3.237 local terms energy: -156.373432 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: 12.047 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -298.832993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.832993 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.584 local terms energy: -148.092562 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: 9.483 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -903.270310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.270310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.270310 (E_RNA) where: Base-Base interactions energy: -618.167 where: short stacking energy: -281.322 Base-Backbone interact. energy: -1.255 local terms energy: -283.848459 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -86.803 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -903.257778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.257778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.257778 (E_RNA) where: Base-Base interactions energy: -624.944 where: short stacking energy: -263.996 Base-Backbone interact. energy: -0.810 local terms energy: -277.502967 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -80.374 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -861.614700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.614700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.614700 (E_RNA) where: Base-Base interactions energy: -589.051 where: short stacking energy: -251.506 Base-Backbone interact. energy: -0.156 local terms energy: -272.407273 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -750.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.296670 (E_RNA) where: Base-Base interactions energy: -504.545 where: short stacking energy: -227.902 Base-Backbone interact. energy: -0.120 local terms energy: -245.631822 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -718.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.448704 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -210.251 Base-Backbone interact. energy: 0.966 local terms energy: -250.097023 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -63.136 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -616.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333004 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.234 local terms energy: -217.731430 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -44.569 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -541.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295165 (E_RNA) where: Base-Base interactions energy: -345.161 where: short stacking energy: -139.282 Base-Backbone interact. energy: 2.101 local terms energy: -198.235131 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -34.474 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -393.347134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.347134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.347134 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.367 local terms energy: -173.390438 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -262.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.319650 (E_RNA) where: Base-Base interactions energy: -105.897 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.741 local terms energy: -155.681440 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: 0.576 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -281.531044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.531044 (E_RNA) where: Base-Base interactions energy: -136.514 where: short stacking energy: -84.237 Base-Backbone interact. energy: -2.375 local terms energy: -142.642207 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -0.211 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -894.245529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.245529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.245529 (E_RNA) where: Base-Base interactions energy: -617.666 where: short stacking energy: -257.919 Base-Backbone interact. energy: -0.876 local terms energy: -275.703859 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -79.592 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -883.597666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.597666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.597666 (E_RNA) where: Base-Base interactions energy: -589.234 where: short stacking energy: -264.753 Base-Backbone interact. energy: -1.300 local terms energy: -293.064541 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -86.120 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -858.457337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.457337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.457337 (E_RNA) where: Base-Base interactions energy: -592.105 where: short stacking energy: -246.729 Base-Backbone interact. energy: -0.522 local terms energy: -265.830113 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -71.557 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -754.013640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.013640 (E_RNA) where: Base-Base interactions energy: -514.817 where: short stacking energy: -220.932 Base-Backbone interact. energy: -1.032 local terms energy: -238.165142 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -36.324 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -703.932658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.932658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.932658 (E_RNA) where: Base-Base interactions energy: -456.391 where: short stacking energy: -201.223 Base-Backbone interact. energy: -1.408 local terms energy: -246.133736 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -60.716 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -616.632136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.632136 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.180 local terms energy: -210.343056 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -544.578211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578211 (E_RNA) where: Base-Base interactions energy: -363.624 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.979 local terms energy: -179.975606 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -33.338 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -428.611545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.611545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.611545 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.480 local terms energy: -166.445913 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -27.725 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -301.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.321494 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.407 local terms energy: -149.933256 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -28.817 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -218.241596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.241596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241596 (E_RNA) where: Base-Base interactions energy: -84.078 where: short stacking energy: -72.874 Base-Backbone interact. energy: -1.414 local terms energy: -132.749704 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: 5.809 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: 253 Temperature: 0.900000 Total energy: -918.957076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.957076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.957076 (E_RNA) where: Base-Base interactions energy: -631.512 where: short stacking energy: -262.942 Base-Backbone interact. energy: -2.452 local terms energy: -284.992835 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -891.849803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.849803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.849803 (E_RNA) where: Base-Base interactions energy: -605.848 where: short stacking energy: -295.402 Base-Backbone interact. energy: -0.376 local terms energy: -285.625379 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -89.716 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -849.906619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.906619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.906619 (E_RNA) where: Base-Base interactions energy: -592.358 where: short stacking energy: -249.743 Base-Backbone interact. energy: -0.371 local terms energy: -257.177194 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -758.760158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.760158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.760158 (E_RNA) where: Base-Base interactions energy: -505.409 where: short stacking energy: -220.747 Base-Backbone interact. energy: 1.350 local terms energy: -254.701079 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -67.950 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -717.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.681611 (E_RNA) where: Base-Base interactions energy: -483.166 where: short stacking energy: -229.471 Base-Backbone interact. energy: -1.336 local terms energy: -233.179338 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -66.131 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -614.500635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.500635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500635 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -185.932 Base-Backbone interact. energy: -0.466 local terms energy: -238.714291 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -45.985 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -536.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616111 (E_RNA) where: Base-Base interactions energy: -330.542 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.524 local terms energy: -205.549836 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -36.692 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -445.813405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.813405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.813405 (E_RNA) where: Base-Base interactions energy: -272.576 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.361 local terms energy: -172.876843 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -308.562920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.562920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.562920 (E_RNA) where: Base-Base interactions energy: -157.999 where: short stacking energy: -84.172 Base-Backbone interact. energy: 0.108 local terms energy: -150.671506 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -0.365 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -231.719543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.719543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.719543 (E_RNA) where: Base-Base interactions energy: -81.989 where: short stacking energy: -67.116 Base-Backbone interact. energy: 0.082 local terms energy: -149.812363 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: 6.937 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -919.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.509220 (E_RNA) where: Base-Base interactions energy: -642.620 where: short stacking energy: -264.438 Base-Backbone interact. energy: -0.880 local terms energy: -276.009092 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -81.344 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -873.828587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.828587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.828587 (E_RNA) where: Base-Base interactions energy: -588.031 where: short stacking energy: -262.713 Base-Backbone interact. energy: -0.026 local terms energy: -285.771638 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -79.917 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -881.929194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.929194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.929194 (E_RNA) where: Base-Base interactions energy: -611.244 where: short stacking energy: -259.036 Base-Backbone interact. energy: 1.656 local terms energy: -272.341511 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -72.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -764.323777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.323777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.323777 (E_RNA) where: Base-Base interactions energy: -525.245 where: short stacking energy: -241.626 Base-Backbone interact. energy: -1.966 local terms energy: -237.112698 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -740.831983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.831983 (E_RNA) where: Base-Base interactions energy: -491.535 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.658 local terms energy: -248.638750 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -66.766 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -607.465997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465997 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -179.703 Base-Backbone interact. energy: -1.159 local terms energy: -206.174882 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -41.142 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -555.676810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676810 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -147.011 Base-Backbone interact. energy: -1.718 local terms energy: -188.591402 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -27.635 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -444.790111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.790111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.790111 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -118.103 Base-Backbone interact. energy: -1.614 local terms energy: -179.852144 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -333.491413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.491413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491413 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -102.515 Base-Backbone interact. energy: 0.115 local terms energy: -166.506450 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: 0.621 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -253.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049118 (E_RNA) where: Base-Base interactions energy: -113.265 where: short stacking energy: -70.212 Base-Backbone interact. energy: 1.014 local terms energy: -140.797830 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: 9.553 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: 255 Temperature: 0.900000 Total energy: -901.185311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.185311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.185311 (E_RNA) where: Base-Base interactions energy: -628.222 where: short stacking energy: -275.059 Base-Backbone interact. energy: -0.365 local terms energy: -272.598648 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -85.509 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -870.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.270197 (E_RNA) where: Base-Base interactions energy: -592.036 where: short stacking energy: -262.843 Base-Backbone interact. energy: -0.972 local terms energy: -277.262436 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -70.101 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -865.945222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.945222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.945222 (E_RNA) where: Base-Base interactions energy: -582.638 where: short stacking energy: -261.477 Base-Backbone interact. energy: -0.151 local terms energy: -283.157084 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -84.195 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -775.593859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.593859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.593859 (E_RNA) where: Base-Base interactions energy: -534.748 where: short stacking energy: -251.051 Base-Backbone interact. energy: -0.460 local terms energy: -240.385728 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -29.799 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -751.431825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.431825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.431825 (E_RNA) where: Base-Base interactions energy: -521.694 where: short stacking energy: -225.440 Base-Backbone interact. energy: 0.348 local terms energy: -230.085606 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -62.730 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -617.445117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.445117 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.350 local terms energy: -206.852537 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -34.953 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -534.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043245 (E_RNA) where: Base-Base interactions energy: -335.864 where: short stacking energy: -126.967 Base-Backbone interact. energy: 2.454 local terms energy: -200.633482 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -456.928321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.928321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.928321 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -134.449 Base-Backbone interact. energy: -1.065 local terms energy: -187.413200 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -24.555 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: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -368.654504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.654504 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -113.841 Base-Backbone interact. energy: 0.228 local terms energy: -161.277550 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -18.312 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -281.749679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.749679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.749679 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.126 local terms energy: -140.541835 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: 1.171 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: 256 Temperature: 0.900000 Total energy: -931.258019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.258019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.258019 (E_RNA) where: Base-Base interactions energy: -640.956 where: short stacking energy: -268.570 Base-Backbone interact. energy: -2.137 local terms energy: -288.164582 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -80.579 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -876.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.535406 (E_RNA) where: Base-Base interactions energy: -615.623 where: short stacking energy: -247.182 Base-Backbone interact. energy: -2.095 local terms energy: -258.817481 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -37.981 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -877.266866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.266866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.266866 (E_RNA) where: Base-Base interactions energy: -593.035 where: short stacking energy: -270.373 Base-Backbone interact. energy: -1.278 local terms energy: -282.953559 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -86.238 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -731.643867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.643867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.643867 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -217.550 Base-Backbone interact. energy: -0.146 local terms energy: -244.834485 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -37.088 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -746.002639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.002639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.002639 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.830 local terms energy: -250.843611 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -55.192 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -643.172682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.172682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.172682 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -193.710 Base-Backbone interact. energy: -1.031 local terms energy: -216.467807 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -44.036 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -537.000010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000010 (E_RNA) where: Base-Base interactions energy: -347.889 where: short stacking energy: -137.295 Base-Backbone interact. energy: 3.200 local terms energy: -192.310651 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -30.327 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -495.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233357 (E_RNA) where: Base-Base interactions energy: -290.594 where: short stacking energy: -139.394 Base-Backbone interact. energy: -2.280 local terms energy: -202.359641 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -32.597 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -335.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.044448 (E_RNA) where: Base-Base interactions energy: -172.719 where: short stacking energy: -98.735 Base-Backbone interact. energy: -1.372 local terms energy: -160.953653 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -6.522 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -240.061989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.061989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061989 (E_RNA) where: Base-Base interactions energy: -75.225 where: short stacking energy: -55.425 Base-Backbone interact. energy: -1.510 local terms energy: -163.327368 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: 5.705 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -914.147255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.147255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.147255 (E_RNA) where: Base-Base interactions energy: -636.440 where: short stacking energy: -257.035 Base-Backbone interact. energy: -1.276 local terms energy: -276.431348 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -74.181 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -886.992007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.992007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.992007 (E_RNA) where: Base-Base interactions energy: -609.644 where: short stacking energy: -272.324 Base-Backbone interact. energy: -0.577 local terms energy: -276.771418 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -73.976 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -882.643088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.643088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.643088 (E_RNA) where: Base-Base interactions energy: -595.324 where: short stacking energy: -268.445 Base-Backbone interact. energy: 0.611 local terms energy: -287.929584 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -739.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.630014 (E_RNA) where: Base-Base interactions energy: -506.612 where: short stacking energy: -221.922 Base-Backbone interact. energy: -0.474 local terms energy: -232.544475 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -716.324700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.324700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.324700 (E_RNA) where: Base-Base interactions energy: -476.563 where: short stacking energy: -196.747 Base-Backbone interact. energy: -1.512 local terms energy: -238.249504 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -53.560 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -633.809866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809866 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -188.946 Base-Backbone interact. energy: -0.967 local terms energy: -208.053809 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -40.986 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -542.927348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927348 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -153.097 Base-Backbone interact. energy: -2.111 local terms energy: -211.132639 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -504.399727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.399727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399727 (E_RNA) where: Base-Base interactions energy: -321.521 where: short stacking energy: -151.990 Base-Backbone interact. energy: 1.527 local terms energy: -184.405606 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -347.484251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.484251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484251 (E_RNA) where: Base-Base interactions energy: -176.040 where: short stacking energy: -105.281 Base-Backbone interact. energy: 0.000 local terms energy: -171.445057 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -18.180 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -233.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.398663 (E_RNA) where: Base-Base interactions energy: -86.995 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.776 local terms energy: -145.628259 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -14.277 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -906.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.217086 (E_RNA) where: Base-Base interactions energy: -628.045 where: short stacking energy: -257.375 Base-Backbone interact. energy: -2.629 local terms energy: -275.543450 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -76.086 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -868.544195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.544195 (E_RNA) where: Base-Base interactions energy: -614.096 where: short stacking energy: -262.853 Base-Backbone interact. energy: 1.505 local terms energy: -255.953793 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -870.375151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.375151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.375151 (E_RNA) where: Base-Base interactions energy: -587.201 where: short stacking energy: -252.285 Base-Backbone interact. energy: 1.760 local terms energy: -284.933820 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -784.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.858833 (E_RNA) where: Base-Base interactions energy: -526.969 where: short stacking energy: -224.914 Base-Backbone interact. energy: 0.398 local terms energy: -258.287473 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -61.813 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -728.905954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.905954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.905954 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -211.320 Base-Backbone interact. energy: 0.854 local terms energy: -233.487620 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -64.151 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -608.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607116 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -171.954 Base-Backbone interact. energy: -2.079 local terms energy: -199.110185 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -558.154035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154035 (E_RNA) where: Base-Base interactions energy: -361.200 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.075 local terms energy: -195.878573 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -30.916 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: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -562.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402587 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -144.938 Base-Backbone interact. energy: -1.608 local terms energy: -198.926649 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -38.701 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -356.721715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.721715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.721715 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -111.951 Base-Backbone interact. energy: 1.107 local terms energy: -179.451297 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -275.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.802070 (E_RNA) where: Base-Base interactions energy: -137.632 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.093 local terms energy: -138.077133 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: 10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -916.498741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.498741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.498741 (E_RNA) where: Base-Base interactions energy: -636.485 where: short stacking energy: -274.815 Base-Backbone interact. energy: -2.349 local terms energy: -277.664199 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -79.849 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -869.732215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.732215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.732215 (E_RNA) where: Base-Base interactions energy: -608.547 where: short stacking energy: -256.634 Base-Backbone interact. energy: 0.376 local terms energy: -261.562015 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -69.427 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -879.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.556932 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -271.080 Base-Backbone interact. energy: -0.090 local terms energy: -276.467885 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -79.470 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -744.999363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.999363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.999363 (E_RNA) where: Base-Base interactions energy: -493.537 where: short stacking energy: -205.537 Base-Backbone interact. energy: -0.261 local terms energy: -251.201898 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -61.310 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -746.132472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.132472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.132472 (E_RNA) where: Base-Base interactions energy: -503.560 where: short stacking energy: -229.836 Base-Backbone interact. energy: -0.015 local terms energy: -242.558087 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -68.472 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -619.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151018 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -175.056 Base-Backbone interact. energy: 1.519 local terms energy: -230.240514 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -548.645099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645099 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -165.472 Base-Backbone interact. energy: 2.252 local terms energy: -191.862635 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -33.267 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -556.410791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410791 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -158.136 Base-Backbone interact. energy: 0.686 local terms energy: -184.539284 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -33.146 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -372.673358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.673358 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -120.975 Base-Backbone interact. energy: 3.516 local terms energy: -141.128213 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -15.181 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -281.903932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.903932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.903932 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -76.458 Base-Backbone interact. energy: 0.295 local terms energy: -135.582772 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: 3.702 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -904.211994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.211994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.211994 (E_RNA) where: Base-Base interactions energy: -629.379 where: short stacking energy: -251.578 Base-Backbone interact. energy: -2.574 local terms energy: -272.258667 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -36.718 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -911.562672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.562672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.562672 (E_RNA) where: Base-Base interactions energy: -636.205 where: short stacking energy: -261.561 Base-Backbone interact. energy: -0.517 local terms energy: -274.841245 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -77.433 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -869.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.880294 (E_RNA) where: Base-Base interactions energy: -601.213 where: short stacking energy: -271.989 Base-Backbone interact. energy: -0.887 local terms energy: -267.780047 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -85.016 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -758.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.720341 (E_RNA) where: Base-Base interactions energy: -500.927 where: short stacking energy: -223.341 Base-Backbone interact. energy: -1.384 local terms energy: -256.408990 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -62.172 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -749.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.117771 (E_RNA) where: Base-Base interactions energy: -521.307 where: short stacking energy: -211.205 Base-Backbone interact. energy: -1.587 local terms energy: -226.224212 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -60.772 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -638.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.570467 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -186.046 Base-Backbone interact. energy: -1.489 local terms energy: -240.619106 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -51.960 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -584.493402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.493402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493402 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -177.316 Base-Backbone interact. energy: -1.935 local terms energy: -208.737622 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -32.707 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -471.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004780 (E_RNA) where: Base-Base interactions energy: -290.844 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.593 local terms energy: -179.568677 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -19.510 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -354.444705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444705 (E_RNA) where: Base-Base interactions energy: -179.934 where: short stacking energy: -110.525 Base-Backbone interact. energy: 1.960 local terms energy: -176.470180 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -8.236 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -274.926649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.926649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.926649 (E_RNA) where: Base-Base interactions energy: -122.487 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.348 local terms energy: -152.091530 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: 3.462 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -913.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.399420 (E_RNA) where: Base-Base interactions energy: -641.817 where: short stacking energy: -279.904 Base-Backbone interact. energy: -0.442 local terms energy: -271.140981 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -894.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.194444 (E_RNA) where: Base-Base interactions energy: -613.008 where: short stacking energy: -263.086 Base-Backbone interact. energy: 0.228 local terms energy: -281.414511 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -75.912 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: 261 Temperature: 1.000000 Total energy: -872.817175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.817175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.817175 (E_RNA) where: Base-Base interactions energy: -582.372 where: short stacking energy: -267.426 Base-Backbone interact. energy: -0.420 local terms energy: -290.025142 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -82.473 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -755.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825023 (E_RNA) where: Base-Base interactions energy: -520.917 where: short stacking energy: -201.011 Base-Backbone interact. energy: -1.864 local terms energy: -233.044677 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -55.941 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -734.713536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.713536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.713536 (E_RNA) where: Base-Base interactions energy: -478.511 where: short stacking energy: -207.911 Base-Backbone interact. energy: 0.307 local terms energy: -256.509894 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -34.311 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -629.786252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.786252 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -188.827 Base-Backbone interact. energy: 0.613 local terms energy: -193.457236 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -54.274 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: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -611.261713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261713 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.560 local terms energy: -208.308701 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -432.999449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.999449 (E_RNA) where: Base-Base interactions energy: -255.584 where: short stacking energy: -114.461 Base-Backbone interact. energy: 1.346 local terms energy: -178.761655 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -12.257 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -342.604897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.604897 (E_RNA) where: Base-Base interactions energy: -193.616 where: short stacking energy: -87.777 Base-Backbone interact. energy: 0.620 local terms energy: -149.609100 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -206.127223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.127223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.127223 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -56.616 Base-Backbone interact. energy: 3.150 local terms energy: -139.321655 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: 10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -904.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.384575 (E_RNA) where: Base-Base interactions energy: -635.004 where: short stacking energy: -265.664 Base-Backbone interact. energy: -0.177 local terms energy: -269.204495 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -73.469 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -890.932898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.932898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.932898 (E_RNA) where: Base-Base interactions energy: -629.091 where: short stacking energy: -270.621 Base-Backbone interact. energy: -1.003 local terms energy: -260.839154 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -80.723 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -856.818061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.818061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.818061 (E_RNA) where: Base-Base interactions energy: -597.558 where: short stacking energy: -255.522 Base-Backbone interact. energy: -0.360 local terms energy: -258.900605 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -80.033 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -756.797665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.797665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.797665 (E_RNA) where: Base-Base interactions energy: -515.796 where: short stacking energy: -214.852 Base-Backbone interact. energy: -1.551 local terms energy: -239.450736 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -61.140 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -746.890579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.890579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.890579 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -226.307 Base-Backbone interact. energy: -0.988 local terms energy: -252.943150 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -70.725 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -607.696962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696962 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -183.180 Base-Backbone interact. energy: -1.574 local terms energy: -221.386185 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -40.384 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: 262 Temperature: 1.200000 Total energy: -627.091766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.091766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.091766 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -171.748 Base-Backbone interact. energy: -1.214 local terms energy: -204.481436 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -474.080082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.080082 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -128.331 Base-Backbone interact. energy: 1.247 local terms energy: -190.100523 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -18.533 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -373.340519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.340519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340519 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -100.663 Base-Backbone interact. energy: 1.710 local terms energy: -175.679440 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -17.332 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -228.420104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.420104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.420104 (E_RNA) where: Base-Base interactions energy: -84.714 where: short stacking energy: -61.503 Base-Backbone interact. energy: -0.889 local terms energy: -142.817029 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -7.521 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -904.712453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.712453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.712453 (E_RNA) where: Base-Base interactions energy: -639.526 where: short stacking energy: -255.613 Base-Backbone interact. energy: -2.842 local terms energy: -262.344187 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -882.856957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.856957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.856957 (E_RNA) where: Base-Base interactions energy: -614.477 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.698 local terms energy: -267.681914 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -853.945826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.945826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.945826 (E_RNA) where: Base-Base interactions energy: -581.094 where: short stacking energy: -274.570 Base-Backbone interact. energy: -2.762 local terms energy: -270.090258 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -767.882526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.882526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.882526 (E_RNA) where: Base-Base interactions energy: -527.437 where: short stacking energy: -215.957 Base-Backbone interact. energy: -1.116 local terms energy: -239.329000 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -66.088 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -734.947584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.947584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.947584 (E_RNA) where: Base-Base interactions energy: -482.213 where: short stacking energy: -209.561 Base-Backbone interact. energy: -0.514 local terms energy: -252.220656 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -63.559 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -659.312821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.312821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.312821 (E_RNA) where: Base-Base interactions energy: -451.297 where: short stacking energy: -192.091 Base-Backbone interact. energy: -1.752 local terms energy: -206.263768 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -42.849 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -580.444028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444028 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -173.972 Base-Backbone interact. energy: 0.136 local terms energy: -201.143547 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -26.892 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -453.351520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.351520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.351520 (E_RNA) where: Base-Base interactions energy: -280.511 where: short stacking energy: -132.097 Base-Backbone interact. energy: 0.078 local terms energy: -172.917973 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -21.974 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -348.970284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970284 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -109.997 Base-Backbone interact. energy: -1.134 local terms energy: -164.206020 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -11.576 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -226.982358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.982358 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -74.920 Base-Backbone interact. energy: 0.482 local terms energy: -139.527331 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: 0.051 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -911.678506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.678506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.678506 (E_RNA) where: Base-Base interactions energy: -633.653 where: short stacking energy: -270.176 Base-Backbone interact. energy: -2.352 local terms energy: -275.673247 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -70.740 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -879.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.974072 (E_RNA) where: Base-Base interactions energy: -605.832 where: short stacking energy: -264.448 Base-Backbone interact. energy: -2.023 local terms energy: -272.119104 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -78.034 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -855.904140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.904140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.904140 (E_RNA) where: Base-Base interactions energy: -579.804 where: short stacking energy: -259.849 Base-Backbone interact. energy: 0.244 local terms energy: -276.344179 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -80.787 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -767.159221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.159221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.159221 (E_RNA) where: Base-Base interactions energy: -540.316 where: short stacking energy: -209.947 Base-Backbone interact. energy: 2.627 local terms energy: -229.470480 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -27.144 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -733.005502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.005502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.005502 (E_RNA) where: Base-Base interactions energy: -484.080 where: short stacking energy: -231.184 Base-Backbone interact. energy: -2.171 local terms energy: -246.754097 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -76.162 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -611.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.068776 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -168.831 Base-Backbone interact. energy: 0.212 local terms energy: -211.361909 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -33.422 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.526178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526178 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.543 local terms energy: -208.365705 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -26.658 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -434.240205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.240205 (E_RNA) where: Base-Base interactions energy: -253.803 where: short stacking energy: -117.060 Base-Backbone interact. energy: -1.132 local terms energy: -179.305390 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -18.403 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -324.793276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793276 (E_RNA) where: Base-Base interactions energy: -166.709 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.494 local terms energy: -157.590584 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -8.823 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -228.217495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.217495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.217495 (E_RNA) where: Base-Base interactions energy: -97.126 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.672 local terms energy: -130.420131 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -898.504118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.504118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.504118 (E_RNA) where: Base-Base interactions energy: -606.088 where: short stacking energy: -252.299 Base-Backbone interact. energy: -1.468 local terms energy: -290.948103 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -885.191554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.191554 (E_RNA) where: Base-Base interactions energy: -617.582 where: short stacking energy: -255.124 Base-Backbone interact. energy: 0.441 local terms energy: -268.050132 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -73.782 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -847.236682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.236682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.236682 (E_RNA) where: Base-Base interactions energy: -576.928 where: short stacking energy: -268.593 Base-Backbone interact. energy: -0.612 local terms energy: -269.695988 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -796.100785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.100785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.100785 (E_RNA) where: Base-Base interactions energy: -546.911 where: short stacking energy: -229.323 Base-Backbone interact. energy: -0.627 local terms energy: -248.562674 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -70.961 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -755.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.070363 (E_RNA) where: Base-Base interactions energy: -500.696 where: short stacking energy: -223.535 Base-Backbone interact. energy: 0.279 local terms energy: -254.654066 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -64.565 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -619.354431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.354431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.354431 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -201.212 Base-Backbone interact. energy: 0.511 local terms energy: -216.413047 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -28.958 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -539.513557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.513557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513557 (E_RNA) where: Base-Base interactions energy: -339.104 where: short stacking energy: -150.736 Base-Backbone interact. energy: -1.073 local terms energy: -199.336697 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -34.641 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -479.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.410304 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -139.844 Base-Backbone interact. energy: 4.933 local terms energy: -192.171229 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -22.712 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -340.575221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.575221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.575221 (E_RNA) where: Base-Base interactions energy: -190.160 where: short stacking energy: -105.235 Base-Backbone interact. energy: 3.307 local terms energy: -153.722294 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -8.597 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -223.916377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916377 (E_RNA) where: Base-Base interactions energy: -68.426 where: short stacking energy: -69.026 Base-Backbone interact. energy: 2.679 local terms energy: -158.169025 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -905.368343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.368343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.368343 (E_RNA) where: Base-Base interactions energy: -613.643 where: short stacking energy: -252.550 Base-Backbone interact. energy: -1.533 local terms energy: -290.192903 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -888.505529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.505529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.505529 (E_RNA) where: Base-Base interactions energy: -625.079 where: short stacking energy: -267.851 Base-Backbone interact. energy: 0.392 local terms energy: -263.818945 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -840.345908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.345908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.345908 (E_RNA) where: Base-Base interactions energy: -570.961 where: short stacking energy: -255.128 Base-Backbone interact. energy: -0.520 local terms energy: -268.864546 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -32.540 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: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -791.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.224776 (E_RNA) where: Base-Base interactions energy: -538.252 where: short stacking energy: -231.421 Base-Backbone interact. energy: -1.630 local terms energy: -251.343197 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -747.362848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.362848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.362848 (E_RNA) where: Base-Base interactions energy: -500.095 where: short stacking energy: -219.156 Base-Backbone interact. energy: -0.703 local terms energy: -246.564950 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -73.664 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -639.824668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.824668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.824668 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -189.679 Base-Backbone interact. energy: 1.962 local terms energy: -225.879552 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -499.563333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.563333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.563333 (E_RNA) where: Base-Base interactions energy: -303.149 where: short stacking energy: -143.452 Base-Backbone interact. energy: -1.088 local terms energy: -195.326054 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -27.423 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -559.478593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478593 (E_RNA) where: Base-Base interactions energy: -355.892 where: short stacking energy: -168.244 Base-Backbone interact. energy: 0.033 local terms energy: -203.619943 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -36.547 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -357.383170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.383170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.383170 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -93.653 Base-Backbone interact. energy: -2.676 local terms energy: -160.116296 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -4.910 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -227.001189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001189 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -67.571 Base-Backbone interact. energy: 1.696 local terms energy: -137.433168 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -904.560752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.560752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.560752 (E_RNA) where: Base-Base interactions energy: -640.707 where: short stacking energy: -259.407 Base-Backbone interact. energy: 0.498 local terms energy: -264.351600 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -42.515 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: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -889.028722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.028722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.028722 (E_RNA) where: Base-Base interactions energy: -613.793 where: short stacking energy: -261.221 Base-Backbone interact. energy: 0.524 local terms energy: -275.760367 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -77.126 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: 267 Temperature: 1.000000 Total energy: -859.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.090975 (E_RNA) where: Base-Base interactions energy: -572.208 where: short stacking energy: -263.104 Base-Backbone interact. energy: 0.536 local terms energy: -287.419287 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -83.797 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -784.127679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.127679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.127679 (E_RNA) where: Base-Base interactions energy: -526.107 where: short stacking energy: -223.368 Base-Backbone interact. energy: -1.045 local terms energy: -256.975931 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -68.643 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -779.138072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.138072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.138072 (E_RNA) where: Base-Base interactions energy: -510.577 where: short stacking energy: -234.328 Base-Backbone interact. energy: 0.821 local terms energy: -269.381762 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -77.106 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -652.171117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.171117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.171117 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -187.624 Base-Backbone interact. energy: 0.534 local terms energy: -224.597553 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -47.569 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -519.621704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.621704 (E_RNA) where: Base-Base interactions energy: -337.475 where: short stacking energy: -147.328 Base-Backbone interact. energy: 2.367 local terms energy: -184.513632 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -29.332 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -543.635521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635521 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -155.263 Base-Backbone interact. energy: 2.943 local terms energy: -208.924179 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -37.807 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -355.855629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.855629 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.645 local terms energy: -149.302561 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -10.807 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -254.859088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.859088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.859088 (E_RNA) where: Base-Base interactions energy: -115.987 where: short stacking energy: -72.830 Base-Backbone interact. energy: -1.406 local terms energy: -137.465938 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: 3.585 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -903.600121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.600121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.600121 (E_RNA) where: Base-Base interactions energy: -631.575 where: short stacking energy: -263.070 Base-Backbone interact. energy: -0.869 local terms energy: -271.155813 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -73.594 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -883.426917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.426917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.426917 (E_RNA) where: Base-Base interactions energy: -628.458 where: short stacking energy: -249.148 Base-Backbone interact. energy: -1.054 local terms energy: -253.914886 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -32.907 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -802.284678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.284678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.284678 (E_RNA) where: Base-Base interactions energy: -536.115 where: short stacking energy: -222.255 Base-Backbone interact. energy: -2.340 local terms energy: -263.829180 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -65.671 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -851.125236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.125236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.125236 (E_RNA) where: Base-Base interactions energy: -563.037 where: short stacking energy: -265.321 Base-Backbone interact. energy: -0.655 local terms energy: -287.433450 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -85.769 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -776.100307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.100307 (E_RNA) where: Base-Base interactions energy: -521.190 where: short stacking energy: -227.574 Base-Backbone interact. energy: -0.732 local terms energy: -254.178560 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -667.262340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.262340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.262340 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -181.178 Base-Backbone interact. energy: -1.288 local terms energy: -214.338223 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.829 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -570.288804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288804 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -154.080 Base-Backbone interact. energy: 0.762 local terms energy: -204.495493 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -35.783 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -460.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.330977 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -124.312 Base-Backbone interact. energy: 0.885 local terms energy: -194.574113 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -23.955 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -356.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.495834 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -93.828 Base-Backbone interact. energy: -1.096 local terms energy: -173.595171 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -275.969917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.969917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969917 (E_RNA) where: Base-Base interactions energy: -135.331 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.907 local terms energy: -138.732104 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: 0.289 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -901.536788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.536788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.536788 (E_RNA) where: Base-Base interactions energy: -626.095 where: short stacking energy: -261.261 Base-Backbone interact. energy: -0.969 local terms energy: -274.473198 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -37.801 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: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -896.511938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.511938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.511938 (E_RNA) where: Base-Base interactions energy: -617.788 where: short stacking energy: -263.312 Base-Backbone interact. energy: -1.323 local terms energy: -277.401443 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -807.594668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.594668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.594668 (E_RNA) where: Base-Base interactions energy: -564.526 where: short stacking energy: -227.400 Base-Backbone interact. energy: 0.586 local terms energy: -243.655005 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -843.896363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.896363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.896363 (E_RNA) where: Base-Base interactions energy: -565.441 where: short stacking energy: -261.139 Base-Backbone interact. energy: -1.364 local terms energy: -277.091298 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -735.517902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.517902 (E_RNA) where: Base-Base interactions energy: -497.778 where: short stacking energy: -227.640 Base-Backbone interact. energy: 0.502 local terms energy: -238.242048 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -677.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.912463 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -198.955 Base-Backbone interact. energy: -0.520 local terms energy: -240.634205 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -60.622 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -579.464915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464915 (E_RNA) where: Base-Base interactions energy: -359.823 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.769 local terms energy: -218.872524 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -46.938 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -464.452043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.452043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452043 (E_RNA) where: Base-Base interactions energy: -296.707 where: short stacking energy: -133.428 Base-Backbone interact. energy: -1.102 local terms energy: -166.642578 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -18.979 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -317.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071340 (E_RNA) where: Base-Base interactions energy: -167.218 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.166 local terms energy: -149.687492 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -5.138 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -253.364991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364991 (E_RNA) where: Base-Base interactions energy: -130.559 where: short stacking energy: -64.469 Base-Backbone interact. energy: 0.035 local terms energy: -122.840935 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: 11.894 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -918.136655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.136655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.136655 (E_RNA) where: Base-Base interactions energy: -647.522 where: short stacking energy: -260.076 Base-Backbone interact. energy: -1.513 local terms energy: -269.101976 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -74.325 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -894.356451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.356451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.356451 (E_RNA) where: Base-Base interactions energy: -626.887 where: short stacking energy: -257.332 Base-Backbone interact. energy: 0.180 local terms energy: -267.648701 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -869.582486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.582486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.582486 (E_RNA) where: Base-Base interactions energy: -598.019 where: short stacking energy: -278.244 Base-Backbone interact. energy: -0.272 local terms energy: -271.291887 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -89.745 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -767.420441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.420441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.420441 (E_RNA) where: Base-Base interactions energy: -534.381 where: short stacking energy: -213.526 Base-Backbone interact. energy: -1.331 local terms energy: -231.709059 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -66.278 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -731.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.524193 (E_RNA) where: Base-Base interactions energy: -489.477 where: short stacking energy: -211.392 Base-Backbone interact. energy: 0.456 local terms energy: -242.503737 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -33.352 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -680.760759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.760759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.760759 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -194.841 Base-Backbone interact. energy: 0.703 local terms energy: -217.854810 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -51.331 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.475541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475541 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -177.947 Base-Backbone interact. energy: 0.096 local terms energy: -199.894998 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -42.954 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -477.267010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267010 (E_RNA) where: Base-Base interactions energy: -290.136 where: short stacking energy: -121.773 Base-Backbone interact. energy: 1.406 local terms energy: -188.537633 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -26.891 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -311.313513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.313513 (E_RNA) where: Base-Base interactions energy: -146.150 where: short stacking energy: -82.215 Base-Backbone interact. energy: 0.694 local terms energy: -165.857961 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -1.752 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -239.163593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.163593 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -82.173 Base-Backbone interact. energy: 0.473 local terms energy: -148.349411 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: 8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -903.205844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.205844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.205844 (E_RNA) where: Base-Base interactions energy: -617.819 where: short stacking energy: -263.559 Base-Backbone interact. energy: -3.447 local terms energy: -281.939900 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -84.986 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -882.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.801406 (E_RNA) where: Base-Base interactions energy: -595.923 where: short stacking energy: -269.659 Base-Backbone interact. energy: -0.699 local terms energy: -286.179722 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -83.230 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -861.634238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.634238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.634238 (E_RNA) where: Base-Base interactions energy: -588.369 where: short stacking energy: -255.593 Base-Backbone interact. energy: 2.163 local terms energy: -275.428858 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -69.016 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -779.625048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.625048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.625048 (E_RNA) where: Base-Base interactions energy: -536.811 where: short stacking energy: -231.859 Base-Backbone interact. energy: -1.634 local terms energy: -241.180442 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -67.277 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -742.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.907935 (E_RNA) where: Base-Base interactions energy: -503.742 where: short stacking energy: -229.047 Base-Backbone interact. energy: -1.412 local terms energy: -237.753097 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -37.579 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -684.896169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.896169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.896169 (E_RNA) where: Base-Base interactions energy: -461.486 where: short stacking energy: -192.910 Base-Backbone interact. energy: 0.330 local terms energy: -223.740578 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -51.432 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.581664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581664 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -156.289 Base-Backbone interact. energy: -2.079 local terms energy: -176.103661 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -25.146 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -473.956013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.956013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.956013 (E_RNA) where: Base-Base interactions energy: -284.788 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.871 local terms energy: -188.297246 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -20.266 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -326.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.617442 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -106.099 Base-Backbone interact. energy: 1.246 local terms energy: -170.712646 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -12.128 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -222.038773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038773 (E_RNA) where: Base-Base interactions energy: -92.552 where: short stacking energy: -71.317 Base-Backbone interact. energy: 1.119 local terms energy: -130.606104 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: 8.257 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -898.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.065078 (E_RNA) where: Base-Base interactions energy: -606.827 where: short stacking energy: -276.378 Base-Backbone interact. energy: -0.779 local terms energy: -290.458271 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -881.059957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.059957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.059957 (E_RNA) where: Base-Base interactions energy: -621.213 where: short stacking energy: -243.915 Base-Backbone interact. energy: -1.600 local terms energy: -258.247446 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -71.926 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -887.475736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.475736 (E_RNA) where: Base-Base interactions energy: -619.070 where: short stacking energy: -255.650 Base-Backbone interact. energy: -3.371 local terms energy: -265.034941 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -35.459 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -797.822094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.822094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.822094 (E_RNA) where: Base-Base interactions energy: -542.543 where: short stacking energy: -242.806 Base-Backbone interact. energy: 1.695 local terms energy: -256.974283 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -80.836 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -735.778875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.778875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.778875 (E_RNA) where: Base-Base interactions energy: -507.680 where: short stacking energy: -212.601 Base-Backbone interact. energy: -0.931 local terms energy: -227.168601 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -60.938 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -634.017011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.017011 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -194.968 Base-Backbone interact. energy: 0.348 local terms energy: -212.313122 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -587.761996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761996 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -174.965 Base-Backbone interact. energy: -1.752 local terms energy: -186.064994 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -38.272 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -410.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.478376 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.525 local terms energy: -161.306631 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -5.741 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -286.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.840391 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -65.746 Base-Backbone interact. energy: -1.492 local terms energy: -150.620151 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: 13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -222.831609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.831609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.831609 (E_RNA) where: Base-Base interactions energy: -74.179 where: short stacking energy: -55.680 Base-Backbone interact. energy: -1.219 local terms energy: -147.434146 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: 10.879 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -905.446835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.446835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.446835 (E_RNA) where: Base-Base interactions energy: -625.679 where: short stacking energy: -279.490 Base-Backbone interact. energy: -0.528 local terms energy: -279.239724 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -82.869 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -882.530072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.530072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.530072 (E_RNA) where: Base-Base interactions energy: -606.206 where: short stacking energy: -244.650 Base-Backbone interact. energy: -2.782 local terms energy: -273.541909 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -869.461284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.461284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.461284 (E_RNA) where: Base-Base interactions energy: -598.747 where: short stacking energy: -254.448 Base-Backbone interact. energy: 2.167 local terms energy: -272.881249 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -68.795 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -787.024538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.024538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.024538 (E_RNA) where: Base-Base interactions energy: -526.756 where: short stacking energy: -224.169 Base-Backbone interact. energy: -0.660 local terms energy: -259.608582 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -73.098 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -702.956419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.956419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.956419 (E_RNA) where: Base-Base interactions energy: -465.657 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.220 local terms energy: -237.079699 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -49.324 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -605.661537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661537 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -173.956 Base-Backbone interact. energy: -1.161 local terms energy: -229.563655 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -591.331766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331766 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -179.115 Base-Backbone interact. energy: 0.139 local terms energy: -211.484979 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -47.200 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -316.464310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.464310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.464310 (E_RNA) where: Base-Base interactions energy: -152.051 where: short stacking energy: -111.705 Base-Backbone interact. energy: -1.106 local terms energy: -163.307102 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -10.221 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -335.847241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.847241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847241 (E_RNA) where: Base-Base interactions energy: -167.434 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.805 local terms energy: -167.608537 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -8.340 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -223.805832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.805832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.805832 (E_RNA) where: Base-Base interactions energy: -80.099 where: short stacking energy: -77.067 Base-Backbone interact. energy: 1.217 local terms energy: -144.923938 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -913.723349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.723349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.723349 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -278.321 Base-Backbone interact. energy: -0.049 local terms energy: -293.473070 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -873.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.963023 (E_RNA) where: Base-Base interactions energy: -589.426 where: short stacking energy: -260.289 Base-Backbone interact. energy: -0.901 local terms energy: -283.636209 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -79.053 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -865.520907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.520907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.520907 (E_RNA) where: Base-Base interactions energy: -599.240 where: short stacking energy: -249.676 Base-Backbone interact. energy: -0.749 local terms energy: -265.532431 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -35.599 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -775.313530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.313530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313530 (E_RNA) where: Base-Base interactions energy: -525.320 where: short stacking energy: -228.853 Base-Backbone interact. energy: 0.717 local terms energy: -250.710840 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -31.664 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -711.748183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.748183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.748183 (E_RNA) where: Base-Base interactions energy: -479.160 where: short stacking energy: -215.541 Base-Backbone interact. energy: -1.067 local terms energy: -231.521584 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -596.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013259 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -178.130 Base-Backbone interact. energy: 0.086 local terms energy: -213.492414 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -654.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.472919 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -181.872 Base-Backbone interact. energy: -1.006 local terms energy: -229.756966 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -318.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.371560 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.153 local terms energy: -157.980000 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -11.369 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -332.532756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.532756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.532756 (E_RNA) where: Base-Base interactions energy: -163.420 where: short stacking energy: -96.885 Base-Backbone interact. energy: 0.915 local terms energy: -170.027666 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -220.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.446561 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -69.998 Base-Backbone interact. energy: 3.972 local terms energy: -129.054315 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: 15.146 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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -906.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.235435 (E_RNA) where: Base-Base interactions energy: -608.621 where: short stacking energy: -272.993 Base-Backbone interact. energy: -0.243 local terms energy: -297.371880 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -85.151 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: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -871.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.273966 (E_RNA) where: Base-Base interactions energy: -607.604 where: short stacking energy: -267.371 Base-Backbone interact. energy: 1.522 local terms energy: -265.192593 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -79.803 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -883.217635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.217635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.217635 (E_RNA) where: Base-Base interactions energy: -605.980 where: short stacking energy: -254.966 Base-Backbone interact. energy: -1.714 local terms energy: -275.523476 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -69.802 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -748.173250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.173250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.173250 (E_RNA) where: Base-Base interactions energy: -500.532 where: short stacking energy: -226.805 Base-Backbone interact. energy: -1.335 local terms energy: -246.305635 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -67.484 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -747.070140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.070140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.070140 (E_RNA) where: Base-Base interactions energy: -495.047 where: short stacking energy: -222.687 Base-Backbone interact. energy: -1.947 local terms energy: -250.076736 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -64.476 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -686.656313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.656313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.656313 (E_RNA) where: Base-Base interactions energy: -479.131 where: short stacking energy: -206.997 Base-Backbone interact. energy: 3.063 local terms energy: -210.587416 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -560.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678391 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.642 local terms energy: -194.810114 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -345.899827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.899827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.899827 (E_RNA) where: Base-Base interactions energy: -179.814 where: short stacking energy: -111.841 Base-Backbone interact. energy: 0.065 local terms energy: -166.151083 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -363.619411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.619411 (E_RNA) where: Base-Base interactions energy: -202.378 where: short stacking energy: -108.177 Base-Backbone interact. energy: 1.230 local terms energy: -162.471622 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -6.507 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -227.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557670 (E_RNA) where: Base-Base interactions energy: -74.636 where: short stacking energy: -59.415 Base-Backbone interact. energy: 3.845 local terms energy: -156.765840 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: 5.120 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -910.110301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.110301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.110301 (E_RNA) where: Base-Base interactions energy: -627.297 where: short stacking energy: -267.640 Base-Backbone interact. energy: 0.522 local terms energy: -283.334551 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -80.043 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -884.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.735039 (E_RNA) where: Base-Base interactions energy: -606.471 where: short stacking energy: -267.145 Base-Backbone interact. energy: -1.338 local terms energy: -276.926832 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -38.592 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -843.007551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.007551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.007551 (E_RNA) where: Base-Base interactions energy: -588.573 where: short stacking energy: -261.121 Base-Backbone interact. energy: 4.443 local terms energy: -258.877094 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -72.949 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -741.787828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.787828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.787828 (E_RNA) where: Base-Base interactions energy: -496.893 where: short stacking energy: -231.845 Base-Backbone interact. energy: 2.350 local terms energy: -247.245059 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -64.552 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -719.108992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.108992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.108992 (E_RNA) where: Base-Base interactions energy: -483.286 where: short stacking energy: -201.465 Base-Backbone interact. energy: -0.373 local terms energy: -235.449975 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -55.875 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -670.710629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.710629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.710629 (E_RNA) where: Base-Base interactions energy: -462.347 where: short stacking energy: -183.510 Base-Backbone interact. energy: 0.142 local terms energy: -208.506388 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -46.749 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -593.096791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096791 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -177.784 Base-Backbone interact. energy: 2.476 local terms energy: -201.229658 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -45.351 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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -325.406999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.406999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.406999 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -83.588 Base-Backbone interact. energy: 2.166 local terms energy: -152.140928 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -4.266 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -309.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.561781 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -98.273 Base-Backbone interact. energy: 3.688 local terms energy: -146.082929 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -6.569 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -228.524192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524192 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -65.011 Base-Backbone interact. energy: 0.953 local terms energy: -149.262375 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -24.041 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: 277 Temperature: 0.900000 Total energy: -903.824658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.824658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.824658 (E_RNA) where: Base-Base interactions energy: -605.232 where: short stacking energy: -267.273 Base-Backbone interact. energy: 0.155 local terms energy: -298.747264 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -886.760133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.760133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.760133 (E_RNA) where: Base-Base interactions energy: -619.943 where: short stacking energy: -259.752 Base-Backbone interact. energy: -0.236 local terms energy: -266.581357 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -70.481 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -873.198165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.198165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.198165 (E_RNA) where: Base-Base interactions energy: -620.297 where: short stacking energy: -254.089 Base-Backbone interact. energy: 2.716 local terms energy: -255.617531 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -756.538432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.538432 (E_RNA) where: Base-Base interactions energy: -514.345 where: short stacking energy: -219.166 Base-Backbone interact. energy: -0.050 local terms energy: -242.143092 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -61.712 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -725.311323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.311323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.311323 (E_RNA) where: Base-Base interactions energy: -493.284 where: short stacking energy: -227.977 Base-Backbone interact. energy: 0.280 local terms energy: -232.307056 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -62.201 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -691.316732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.316732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.316732 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -209.075 Base-Backbone interact. energy: -2.765 local terms energy: -213.329441 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -46.585 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -582.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.829179 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -170.873 Base-Backbone interact. energy: 0.706 local terms energy: -192.065507 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -36.509 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -308.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.418613 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.695 local terms energy: -148.805852 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -315.053648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.053648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.053648 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.448 local terms energy: -143.083641 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -14.474 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -247.769314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769314 (E_RNA) where: Base-Base interactions energy: -103.415 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.410 local terms energy: -143.944924 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 4.126 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -906.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.977567 (E_RNA) where: Base-Base interactions energy: -637.424 where: short stacking energy: -266.971 Base-Backbone interact. energy: -0.589 local terms energy: -268.964897 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -70.766 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -889.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.623699 (E_RNA) where: Base-Base interactions energy: -604.717 where: short stacking energy: -271.836 Base-Backbone interact. energy: -1.733 local terms energy: -283.174322 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -88.969 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -869.333327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.333327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.333327 (E_RNA) where: Base-Base interactions energy: -617.438 where: short stacking energy: -252.774 Base-Backbone interact. energy: 2.716 local terms energy: -254.611367 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -780.788772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.788772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.788772 (E_RNA) where: Base-Base interactions energy: -531.599 where: short stacking energy: -229.092 Base-Backbone interact. energy: 0.079 local terms energy: -249.269148 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -69.683 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -738.076948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.076948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.076948 (E_RNA) where: Base-Base interactions energy: -483.426 where: short stacking energy: -219.775 Base-Backbone interact. energy: -0.711 local terms energy: -253.939577 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -35.333 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: 278 Temperature: 1.150000 Total energy: -709.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.440965 (E_RNA) where: Base-Base interactions energy: -480.683 where: short stacking energy: -187.564 Base-Backbone interact. energy: -1.031 local terms energy: -227.726519 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -48.382 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -586.029409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029409 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -182.623 Base-Backbone interact. energy: 1.563 local terms energy: -192.563113 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -22.328 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -319.274646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.274646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.274646 (E_RNA) where: Base-Base interactions energy: -158.206 where: short stacking energy: -89.491 Base-Backbone interact. energy: 1.723 local terms energy: -162.791699 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -2.437 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -233.000020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000020 (E_RNA) where: Base-Base interactions energy: -86.504 where: short stacking energy: -54.903 Base-Backbone interact. energy: 5.543 local terms energy: -152.038943 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 8.099 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -253.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.233712 (E_RNA) where: Base-Base interactions energy: -118.008 where: short stacking energy: -85.047 Base-Backbone interact. energy: 0.753 local terms energy: -135.978093 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: 4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -892.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.822028 (E_RNA) where: Base-Base interactions energy: -616.282 where: short stacking energy: -243.657 Base-Backbone interact. energy: -1.527 local terms energy: -275.013494 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -893.525162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.525162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.525162 (E_RNA) where: Base-Base interactions energy: -600.295 where: short stacking energy: -266.898 Base-Backbone interact. energy: -0.352 local terms energy: -292.878585 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -89.049 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -858.265765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.265765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.265765 (E_RNA) where: Base-Base interactions energy: -595.364 where: short stacking energy: -239.699 Base-Backbone interact. energy: -1.529 local terms energy: -261.372552 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -73.612 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -784.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.593162 (E_RNA) where: Base-Base interactions energy: -519.725 where: short stacking energy: -223.665 Base-Backbone interact. energy: -1.940 local terms energy: -262.928311 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -69.981 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -738.934639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.934639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.934639 (E_RNA) where: Base-Base interactions energy: -512.542 where: short stacking energy: -199.484 Base-Backbone interact. energy: 1.774 local terms energy: -228.166777 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -59.159 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -699.940382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.940382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.940382 (E_RNA) where: Base-Base interactions energy: -474.443 where: short stacking energy: -206.559 Base-Backbone interact. energy: -2.130 local terms energy: -223.367338 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -45.377 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -612.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195011 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -187.514 Base-Backbone interact. energy: -0.112 local terms energy: -194.252062 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.779 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -250.694970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.694970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.694970 (E_RNA) where: Base-Base interactions energy: -88.978 where: short stacking energy: -72.569 Base-Backbone interact. energy: -1.930 local terms energy: -159.787047 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: 2.360 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -308.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948794 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -92.706 Base-Backbone interact. energy: 1.484 local terms energy: -168.423253 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -12.656 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -243.255288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.255288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.255288 (E_RNA) where: Base-Base interactions energy: -106.020 where: short stacking energy: -71.796 Base-Backbone interact. energy: 0.897 local terms energy: -138.132750 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -881.784223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.784223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.784223 (E_RNA) where: Base-Base interactions energy: -622.534 where: short stacking energy: -247.108 Base-Backbone interact. energy: 1.153 local terms energy: -260.403215 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -67.308 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -875.520851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.520851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.520851 (E_RNA) where: Base-Base interactions energy: -601.173 where: short stacking energy: -265.855 Base-Backbone interact. energy: -0.124 local terms energy: -274.223827 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -83.472 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -865.176382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.176382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.176382 (E_RNA) where: Base-Base interactions energy: -597.502 where: short stacking energy: -238.640 Base-Backbone interact. energy: 0.034 local terms energy: -267.708046 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -74.577 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -765.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.884089 (E_RNA) where: Base-Base interactions energy: -510.348 where: short stacking energy: -231.179 Base-Backbone interact. energy: -0.382 local terms energy: -255.153741 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -66.077 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -750.243921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.243921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.243921 (E_RNA) where: Base-Base interactions energy: -501.981 where: short stacking energy: -212.206 Base-Backbone interact. energy: -0.717 local terms energy: -247.545558 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -63.423 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -730.514813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.514813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.514813 (E_RNA) where: Base-Base interactions energy: -494.950 where: short stacking energy: -204.497 Base-Backbone interact. energy: -0.734 local terms energy: -234.830829 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -59.776 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -583.467936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467936 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.621 local terms energy: -205.782806 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -39.868 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -281.433638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.433638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.433638 (E_RNA) where: Base-Base interactions energy: -117.161 where: short stacking energy: -91.814 Base-Backbone interact. energy: -2.082 local terms energy: -162.190250 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -4.063 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -292.444705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444705 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -93.477 Base-Backbone interact. energy: 1.432 local terms energy: -138.100718 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 2.792 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -283.922612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.922612 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.630 local terms energy: -153.679631 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -875.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.135761 (E_RNA) where: Base-Base interactions energy: -612.611 where: short stacking energy: -254.475 Base-Backbone interact. energy: -1.884 local terms energy: -260.640509 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -879.132828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.132828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.132828 (E_RNA) where: Base-Base interactions energy: -599.327 where: short stacking energy: -261.489 Base-Backbone interact. energy: -3.043 local terms energy: -276.762368 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -84.451 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -863.768791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.768791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.768791 (E_RNA) where: Base-Base interactions energy: -578.461 where: short stacking energy: -271.335 Base-Backbone interact. energy: -0.874 local terms energy: -284.434239 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -87.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -755.963104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.963104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.963104 (E_RNA) where: Base-Base interactions energy: -503.958 where: short stacking energy: -220.763 Base-Backbone interact. energy: -2.479 local terms energy: -249.526645 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -722.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.492164 (E_RNA) where: Base-Base interactions energy: -502.897 where: short stacking energy: -204.074 Base-Backbone interact. energy: 0.514 local terms energy: -220.108940 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -673.652957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.652957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.652957 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -177.258 Base-Backbone interact. energy: -1.433 local terms energy: -226.797462 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -558.449221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449221 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.731 local terms energy: -202.272088 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -36.448 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -296.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.706039 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.222 local terms energy: -150.016404 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: 1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -239.201088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.201088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.201088 (E_RNA) where: Base-Base interactions energy: -110.052 where: short stacking energy: -65.158 Base-Backbone interact. energy: 0.018 local terms energy: -129.167323 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -279.099165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.099165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.099165 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -76.447 Base-Backbone interact. energy: 0.513 local terms energy: -138.240985 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -4.087 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -875.161376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.161376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.161376 (E_RNA) where: Base-Base interactions energy: -610.204 where: short stacking energy: -243.972 Base-Backbone interact. energy: 0.882 local terms energy: -265.838936 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -68.409 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -904.961203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.961203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.961203 (E_RNA) where: Base-Base interactions energy: -624.876 where: short stacking energy: -265.874 Base-Backbone interact. energy: -2.077 local terms energy: -278.007589 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -79.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -865.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.702527 (E_RNA) where: Base-Base interactions energy: -601.611 where: short stacking energy: -276.215 Base-Backbone interact. energy: -0.176 local terms energy: -263.916118 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -85.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -756.642573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.642573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.642573 (E_RNA) where: Base-Base interactions energy: -489.745 where: short stacking energy: -213.406 Base-Backbone interact. energy: -1.034 local terms energy: -265.863649 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -749.819880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.819880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.819880 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -213.693 Base-Backbone interact. energy: 3.385 local terms energy: -249.853388 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -63.208 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -706.747039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.747039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.747039 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -203.865 Base-Backbone interact. energy: -1.401 local terms energy: -238.964545 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -53.966 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -546.781538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781538 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -167.880 Base-Backbone interact. energy: 2.995 local terms energy: -201.526527 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -37.283 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -347.371585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.371585 (E_RNA) where: Base-Base interactions energy: -187.214 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.919 local terms energy: -159.238134 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -9.988 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -286.662064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.662064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662064 (E_RNA) where: Base-Base interactions energy: -135.181 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.563 local terms energy: -150.917172 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: 3.922 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -231.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942794 (E_RNA) where: Base-Base interactions energy: -87.952 where: short stacking energy: -80.926 Base-Backbone interact. energy: -1.443 local terms energy: -142.547255 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.190 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -887.697186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.697186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.697186 (E_RNA) where: Base-Base interactions energy: -628.173 where: short stacking energy: -255.094 Base-Backbone interact. energy: -0.788 local terms energy: -258.736267 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -65.598 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -890.805003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.805003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.805003 (E_RNA) where: Base-Base interactions energy: -612.479 where: short stacking energy: -271.204 Base-Backbone interact. energy: -3.062 local terms energy: -275.264643 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -863.254476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.254476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.254476 (E_RNA) where: Base-Base interactions energy: -591.131 where: short stacking energy: -268.477 Base-Backbone interact. energy: -0.073 local terms energy: -272.050584 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -79.101 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -786.750234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.750234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.750234 (E_RNA) where: Base-Base interactions energy: -538.514 where: short stacking energy: -246.277 Base-Backbone interact. energy: -1.092 local terms energy: -247.144148 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -716.624496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.624496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.624496 (E_RNA) where: Base-Base interactions energy: -502.097 where: short stacking energy: -211.827 Base-Backbone interact. energy: -0.422 local terms energy: -214.105594 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -729.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.922264 (E_RNA) where: Base-Base interactions energy: -505.750 where: short stacking energy: -216.640 Base-Backbone interact. energy: 2.598 local terms energy: -226.770761 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -60.132 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -549.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289152 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.800 local terms energy: -210.112737 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -37.566 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -400.131114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.131114 (E_RNA) where: Base-Base interactions energy: -215.382 where: short stacking energy: -130.216 Base-Backbone interact. energy: -1.150 local terms energy: -183.599222 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -15.538 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -330.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.856278 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -108.729 Base-Backbone interact. energy: -1.088 local terms energy: -138.939196 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -16.905 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -211.231790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231790 (E_RNA) where: Base-Base interactions energy: -83.793 where: short stacking energy: -79.987 Base-Backbone interact. energy: -1.479 local terms energy: -125.960146 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: 3.422 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: 284 Temperature: 0.900000 Total energy: -911.519461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.519461 (E_RNA) where: Base-Base interactions energy: -630.393 where: short stacking energy: -257.830 Base-Backbone interact. energy: -2.778 local terms energy: -278.348238 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -79.486 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -887.865748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.865748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.865748 (E_RNA) where: Base-Base interactions energy: -620.874 where: short stacking energy: -261.818 Base-Backbone interact. energy: -0.379 local terms energy: -266.613029 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -36.916 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -853.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.601910 (E_RNA) where: Base-Base interactions energy: -601.845 where: short stacking energy: -261.649 Base-Backbone interact. energy: -1.500 local terms energy: -250.257600 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -781.646019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.646019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.646019 (E_RNA) where: Base-Base interactions energy: -545.652 where: short stacking energy: -228.361 Base-Backbone interact. energy: 1.442 local terms energy: -237.435671 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -714.232314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232314 (E_RNA) where: Base-Base interactions energy: -472.639 where: short stacking energy: -205.472 Base-Backbone interact. energy: -0.288 local terms energy: -241.305145 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -739.194066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.194066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.194066 (E_RNA) where: Base-Base interactions energy: -504.397 where: short stacking energy: -215.744 Base-Backbone interact. energy: -0.348 local terms energy: -234.448946 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -54.723 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -508.478278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478278 (E_RNA) where: Base-Base interactions energy: -299.635 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.985 local terms energy: -210.827567 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -38.255 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -323.434968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.434968 (E_RNA) where: Base-Base interactions energy: -161.102 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.002 local terms energy: -162.331412 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -257.083057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.083057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.083057 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -69.080 Base-Backbone interact. energy: 1.666 local terms energy: -133.681899 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: 7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -219.715767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.715767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.715767 (E_RNA) where: Base-Base interactions energy: -74.350 where: short stacking energy: -68.878 Base-Backbone interact. energy: -2.147 local terms energy: -143.218583 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: 9.633 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -905.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.015600 (E_RNA) where: Base-Base interactions energy: -630.546 where: short stacking energy: -265.568 Base-Backbone interact. energy: -1.618 local terms energy: -272.851706 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -44.839 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -873.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.436002 (E_RNA) where: Base-Base interactions energy: -599.491 where: short stacking energy: -239.386 Base-Backbone interact. energy: -3.490 local terms energy: -270.454645 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -852.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.821056 (E_RNA) where: Base-Base interactions energy: -587.357 where: short stacking energy: -257.075 Base-Backbone interact. energy: -1.146 local terms energy: -264.319007 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -84.483 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -781.845795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.845795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.845795 (E_RNA) where: Base-Base interactions energy: -526.607 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.655 local terms energy: -254.583838 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -728.072502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.072502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.072502 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.306 local terms energy: -252.156777 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -65.093 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -706.674631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.674631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.674631 (E_RNA) where: Base-Base interactions energy: -477.624 where: short stacking energy: -190.429 Base-Backbone interact. energy: 3.278 local terms energy: -232.328394 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -50.087 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -508.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235758 (E_RNA) where: Base-Base interactions energy: -304.515 where: short stacking energy: -147.921 Base-Backbone interact. energy: -1.436 local terms energy: -202.284379 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -262.037209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.037209 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.726 local terms energy: -142.979611 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -3.458 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -236.400355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400355 (E_RNA) where: Base-Base interactions energy: -79.942 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.673 local terms energy: -155.785398 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -257.490217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.490217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.490217 (E_RNA) where: Base-Base interactions energy: -119.837 where: short stacking energy: -74.434 Base-Backbone interact. energy: -0.989 local terms energy: -136.664381 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: 0.014 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -889.578145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.578145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.578145 (E_RNA) where: Base-Base interactions energy: -608.982 where: short stacking energy: -264.170 Base-Backbone interact. energy: -2.252 local terms energy: -278.344201 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -75.001 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: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -856.425297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.425297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.425297 (E_RNA) where: Base-Base interactions energy: -594.424 where: short stacking energy: -248.691 Base-Backbone interact. energy: -1.079 local terms energy: -260.921873 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -65.905 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -869.061150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.061150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.061150 (E_RNA) where: Base-Base interactions energy: -592.332 where: short stacking energy: -255.105 Base-Backbone interact. energy: -0.580 local terms energy: -276.149443 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -748.862194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.862194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.862194 (E_RNA) where: Base-Base interactions energy: -518.037 where: short stacking energy: -232.799 Base-Backbone interact. energy: 1.942 local terms energy: -232.766852 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -723.914583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.914583 (E_RNA) where: Base-Base interactions energy: -485.891 where: short stacking energy: -209.142 Base-Backbone interact. energy: -1.718 local terms energy: -236.305246 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -60.742 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -707.660027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.660027 (E_RNA) where: Base-Base interactions energy: -463.362 where: short stacking energy: -205.723 Base-Backbone interact. energy: -0.266 local terms energy: -244.032420 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -57.553 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -518.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097047 (E_RNA) where: Base-Base interactions energy: -311.013 where: short stacking energy: -159.726 Base-Backbone interact. energy: -1.970 local terms energy: -205.114072 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -244.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.594934 (E_RNA) where: Base-Base interactions energy: -87.543 where: short stacking energy: -68.737 Base-Backbone interact. energy: -1.049 local terms energy: -156.002221 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -322.497881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497881 (E_RNA) where: Base-Base interactions energy: -153.461 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.458 local terms energy: -168.578037 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -10.225 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -224.492543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.492543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.492543 (E_RNA) where: Base-Base interactions energy: -69.412 where: short stacking energy: -51.928 Base-Backbone interact. energy: 4.928 local terms energy: -160.008665 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: 12.902 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -884.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.580658 (E_RNA) where: Base-Base interactions energy: -612.360 where: short stacking energy: -260.698 Base-Backbone interact. energy: -1.339 local terms energy: -270.881589 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -75.150 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -891.836614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.836614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.836614 (E_RNA) where: Base-Base interactions energy: -597.711 where: short stacking energy: -261.920 Base-Backbone interact. energy: -0.256 local terms energy: -293.870012 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -858.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.018533 (E_RNA) where: Base-Base interactions energy: -584.682 where: short stacking energy: -236.157 Base-Backbone interact. energy: -2.033 local terms energy: -271.302933 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -765.371969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.371969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.371969 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.478 local terms energy: -257.530803 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -704.808873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.808873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.808873 (E_RNA) where: Base-Base interactions energy: -464.531 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.488 local terms energy: -239.789483 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -66.951 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -715.427369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.427369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.427369 (E_RNA) where: Base-Base interactions energy: -486.181 where: short stacking energy: -211.113 Base-Backbone interact. energy: -1.236 local terms energy: -228.010159 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -61.833 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -480.846314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.846314 (E_RNA) where: Base-Base interactions energy: -301.504 where: short stacking energy: -151.259 Base-Backbone interact. energy: -2.252 local terms energy: -177.089774 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -29.953 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -331.946918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.946918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.946918 (E_RNA) where: Base-Base interactions energy: -167.998 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.841 local terms energy: -163.107475 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -9.632 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -224.258910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258910 (E_RNA) where: Base-Base interactions energy: -87.598 where: short stacking energy: -75.789 Base-Backbone interact. energy: 0.086 local terms energy: -136.746684 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: 0.428 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -218.285716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285716 (E_RNA) where: Base-Base interactions energy: -78.900 where: short stacking energy: -63.907 Base-Backbone interact. energy: 2.669 local terms energy: -142.054270 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: 5.953 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -900.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.553664 (E_RNA) where: Base-Base interactions energy: -611.384 where: short stacking energy: -287.557 Base-Backbone interact. energy: -1.413 local terms energy: -287.755989 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -89.053 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -873.837602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.837602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.837602 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -260.143 Base-Backbone interact. energy: 0.178 local terms energy: -276.240170 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -81.992 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -875.322991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.322991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.322991 (E_RNA) where: Base-Base interactions energy: -605.489 where: short stacking energy: -256.022 Base-Backbone interact. energy: -1.198 local terms energy: -268.635732 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -740.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.198519 (E_RNA) where: Base-Base interactions energy: -495.996 where: short stacking energy: -223.993 Base-Backbone interact. energy: -0.897 local terms energy: -243.305370 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -703.608868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.608868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.608868 (E_RNA) where: Base-Base interactions energy: -465.021 where: short stacking energy: -200.529 Base-Backbone interact. energy: -0.905 local terms energy: -237.682654 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -705.410450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.410450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.410450 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -186.655 Base-Backbone interact. energy: -2.016 local terms energy: -246.378765 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -55.081 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -508.786903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.786903 (E_RNA) where: Base-Base interactions energy: -310.748 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.047 local terms energy: -197.992065 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -31.352 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -357.313924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313924 (E_RNA) where: Base-Base interactions energy: -182.414 where: short stacking energy: -104.674 Base-Backbone interact. energy: 4.962 local terms energy: -179.862018 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -7.261 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -244.771356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.771356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.771356 (E_RNA) where: Base-Base interactions energy: -97.129 where: short stacking energy: -79.913 Base-Backbone interact. energy: 3.642 local terms energy: -151.284317 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: 0.002 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -256.080339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.080339 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -64.253 Base-Backbone interact. energy: 2.856 local terms energy: -150.193073 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -916.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.946231 (E_RNA) where: Base-Base interactions energy: -611.098 where: short stacking energy: -279.658 Base-Backbone interact. energy: -0.182 local terms energy: -305.666042 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -86.879 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: 289 Temperature: 0.950000 Total energy: -880.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.150719 (E_RNA) where: Base-Base interactions energy: -622.751 where: short stacking energy: -257.864 Base-Backbone interact. energy: -1.279 local terms energy: -256.120295 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -869.234758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.234758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.234758 (E_RNA) where: Base-Base interactions energy: -607.260 where: short stacking energy: -260.265 Base-Backbone interact. energy: 5.270 local terms energy: -267.245263 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -738.905571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.905571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.905571 (E_RNA) where: Base-Base interactions energy: -509.055 where: short stacking energy: -201.281 Base-Backbone interact. energy: 4.750 local terms energy: -234.601029 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -57.106 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -711.103458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.103458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.103458 (E_RNA) where: Base-Base interactions energy: -481.938 where: short stacking energy: -222.697 Base-Backbone interact. energy: -0.859 local terms energy: -228.306086 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -30.546 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -672.664551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.664551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.664551 (E_RNA) where: Base-Base interactions energy: -447.091 where: short stacking energy: -183.792 Base-Backbone interact. energy: 1.706 local terms energy: -227.278978 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -46.134 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -519.366163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366163 (E_RNA) where: Base-Base interactions energy: -307.513 where: short stacking energy: -155.023 Base-Backbone interact. energy: 0.095 local terms energy: -211.948060 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -43.196 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -375.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.507471 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.650 local terms energy: -174.981762 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -20.966 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -229.530675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.530675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.530675 (E_RNA) where: Base-Base interactions energy: -83.852 where: short stacking energy: -63.016 Base-Backbone interact. energy: 1.784 local terms energy: -147.463121 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: 6.630 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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -228.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.492211 (E_RNA) where: Base-Base interactions energy: -78.494 where: short stacking energy: -62.574 Base-Backbone interact. energy: 2.231 local terms energy: -152.229906 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: 5.638 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -896.437412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.437412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.437412 (E_RNA) where: Base-Base interactions energy: -605.227 where: short stacking energy: -268.211 Base-Backbone interact. energy: -1.355 local terms energy: -289.855660 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -81.945 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -889.699040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.699040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.699040 (E_RNA) where: Base-Base interactions energy: -623.372 where: short stacking energy: -275.234 Base-Backbone interact. energy: -1.234 local terms energy: -265.092968 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -865.861540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.861540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.861540 (E_RNA) where: Base-Base interactions energy: -591.606 where: short stacking energy: -250.060 Base-Backbone interact. energy: -1.875 local terms energy: -272.380242 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -70.852 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -786.198520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.198520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.198520 (E_RNA) where: Base-Base interactions energy: -533.669 where: short stacking energy: -224.251 Base-Backbone interact. energy: 4.406 local terms energy: -256.935265 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -62.875 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -723.771890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.771890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.771890 (E_RNA) where: Base-Base interactions energy: -470.279 where: short stacking energy: -223.582 Base-Backbone interact. energy: -0.080 local terms energy: -253.412408 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -60.635 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: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -685.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.353518 (E_RNA) where: Base-Base interactions energy: -470.784 where: short stacking energy: -209.350 Base-Backbone interact. energy: 2.372 local terms energy: -216.941863 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -518.163002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.163002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163002 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.251 local terms energy: -182.193401 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -28.352 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -362.236838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.236838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.236838 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -105.308 Base-Backbone interact. energy: 0.373 local terms energy: -181.453752 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -17.170 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -236.773603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.773603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773603 (E_RNA) where: Base-Base interactions energy: -106.736 where: short stacking energy: -68.130 Base-Backbone interact. energy: 0.142 local terms energy: -130.179682 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 10.264 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -219.708680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.708680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.708680 (E_RNA) where: Base-Base interactions energy: -91.578 where: short stacking energy: -45.925 Base-Backbone interact. energy: -1.789 local terms energy: -126.341847 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: 11.674 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -918.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.401468 (E_RNA) where: Base-Base interactions energy: -624.899 where: short stacking energy: -279.746 Base-Backbone interact. energy: -0.723 local terms energy: -292.779145 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -94.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -891.587042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.587042 (E_RNA) where: Base-Base interactions energy: -613.548 where: short stacking energy: -253.596 Base-Backbone interact. energy: -3.023 local terms energy: -275.015701 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -71.275 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -850.491134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.491134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.491134 (E_RNA) where: Base-Base interactions energy: -581.496 where: short stacking energy: -259.649 Base-Backbone interact. energy: -0.779 local terms energy: -268.216386 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -76.138 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -781.873415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.873415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.873415 (E_RNA) where: Base-Base interactions energy: -538.289 where: short stacking energy: -242.821 Base-Backbone interact. energy: -0.509 local terms energy: -243.075299 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -65.372 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -723.229938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.229938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.229938 (E_RNA) where: Base-Base interactions energy: -480.365 where: short stacking energy: -209.615 Base-Backbone interact. energy: -1.113 local terms energy: -241.751761 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -581.196942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196942 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -176.677 Base-Backbone interact. energy: -1.625 local terms energy: -212.925429 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -36.668 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: 291 Temperature: 1.200000 Total energy: -645.045092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.045092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.045092 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -183.630 Base-Backbone interact. energy: 1.901 local terms energy: -202.617063 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -57.282 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -356.337460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.337460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.337460 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.832 local terms energy: -165.983348 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -16.408 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -248.597933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.597933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.597933 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -62.868 Base-Backbone interact. energy: -1.359 local terms energy: -164.744933 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -231.833952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833952 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -59.114 Base-Backbone interact. energy: 5.016 local terms energy: -137.209093 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: 17.245 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -924.182600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.182600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.182600 (E_RNA) where: Base-Base interactions energy: -628.554 where: short stacking energy: -288.274 Base-Backbone interact. energy: -0.607 local terms energy: -295.022252 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -89.876 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -879.069782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.069782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.069782 (E_RNA) where: Base-Base interactions energy: -604.551 where: short stacking energy: -252.777 Base-Backbone interact. energy: -1.731 local terms energy: -272.787405 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -853.749577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.749577 (E_RNA) where: Base-Base interactions energy: -583.950 where: short stacking energy: -244.427 Base-Backbone interact. energy: -2.403 local terms energy: -267.397125 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -68.448 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -747.518551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.518551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.518551 (E_RNA) where: Base-Base interactions energy: -513.528 where: short stacking energy: -216.050 Base-Backbone interact. energy: -0.796 local terms energy: -233.194786 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -62.349 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -718.675500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.675500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675500 (E_RNA) where: Base-Base interactions energy: -469.357 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.572 local terms energy: -248.746086 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -63.647 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -618.889987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.889987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.889987 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -183.267 Base-Backbone interact. energy: -1.561 local terms energy: -215.919601 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -709.925094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.925094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.925094 (E_RNA) where: Base-Base interactions energy: -463.149 where: short stacking energy: -204.046 Base-Backbone interact. energy: 1.780 local terms energy: -248.555850 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -354.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324716 (E_RNA) where: Base-Base interactions energy: -192.351 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.412 local terms energy: -161.561689 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -10.589 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -252.433550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.433550 (E_RNA) where: Base-Base interactions energy: -93.262 where: short stacking energy: -77.460 Base-Backbone interact. energy: 0.272 local terms energy: -159.443784 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -4.585 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -207.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.270887 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.190 local terms energy: -141.905117 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: 4.676 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -919.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.281142 (E_RNA) where: Base-Base interactions energy: -625.301 where: short stacking energy: -290.037 Base-Backbone interact. energy: 0.056 local terms energy: -294.036147 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -870.682610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.682610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.682610 (E_RNA) where: Base-Base interactions energy: -594.298 where: short stacking energy: -254.298 Base-Backbone interact. energy: -0.115 local terms energy: -276.269753 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -75.490 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -869.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.808045 (E_RNA) where: Base-Base interactions energy: -620.670 where: short stacking energy: -270.354 Base-Backbone interact. energy: -0.116 local terms energy: -249.022201 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -67.799 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -781.171647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.171647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.171647 (E_RNA) where: Base-Base interactions energy: -546.545 where: short stacking energy: -234.305 Base-Backbone interact. energy: 0.863 local terms energy: -235.490603 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -73.590 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -739.837810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.837810 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -219.936 Base-Backbone interact. energy: -0.355 local terms energy: -243.437494 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -67.490 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -705.955028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.955028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.955028 (E_RNA) where: Base-Base interactions energy: -485.779 where: short stacking energy: -209.623 Base-Backbone interact. energy: -1.076 local terms energy: -219.100240 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -60.919 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -607.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871188 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -185.115 Base-Backbone interact. energy: 0.214 local terms energy: -223.518635 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -382.275590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.275590 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.377 local terms energy: -188.091807 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -24.753 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -276.077295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.077295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.077295 (E_RNA) where: Base-Base interactions energy: -118.952 where: short stacking energy: -80.758 Base-Backbone interact. energy: -1.243 local terms energy: -155.882221 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -27.034 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -259.564412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564412 (E_RNA) where: Base-Base interactions energy: -100.917 where: short stacking energy: -54.407 Base-Backbone interact. energy: -2.593 local terms energy: -156.055070 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: 4.427 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -910.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.259110 (E_RNA) where: Base-Base interactions energy: -617.310 where: short stacking energy: -287.575 Base-Backbone interact. energy: -1.724 local terms energy: -291.225639 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -86.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -862.919135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.919135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.919135 (E_RNA) where: Base-Base interactions energy: -590.820 where: short stacking energy: -254.683 Base-Backbone interact. energy: -1.640 local terms energy: -270.459075 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -75.961 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -866.567596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.567596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.567596 (E_RNA) where: Base-Base interactions energy: -599.090 where: short stacking energy: -240.774 Base-Backbone interact. energy: 1.419 local terms energy: -268.897024 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -68.550 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -769.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.371395 (E_RNA) where: Base-Base interactions energy: -520.390 where: short stacking energy: -222.624 Base-Backbone interact. energy: -0.742 local terms energy: -248.239319 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -68.345 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -740.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.309135 (E_RNA) where: Base-Base interactions energy: -494.250 where: short stacking energy: -217.222 Base-Backbone interact. energy: -0.304 local terms energy: -245.755841 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -61.974 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -710.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.732516 (E_RNA) where: Base-Base interactions energy: -486.281 where: short stacking energy: -218.520 Base-Backbone interact. energy: 0.463 local terms energy: -224.914468 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -63.417 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -571.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123620 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.529 local terms energy: -209.136370 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -38.817 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -374.066357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066357 (E_RNA) where: Base-Base interactions energy: -183.835 where: short stacking energy: -100.672 Base-Backbone interact. energy: 1.376 local terms energy: -191.606787 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -18.372 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -304.025534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025534 (E_RNA) where: Base-Base interactions energy: -146.954 where: short stacking energy: -95.202 Base-Backbone interact. energy: -1.043 local terms energy: -156.028434 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -245.041551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041551 (E_RNA) where: Base-Base interactions energy: -80.642 where: short stacking energy: -76.904 Base-Backbone interact. energy: 1.264 local terms energy: -165.664017 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: 2.095 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -902.066383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.066383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.066383 (E_RNA) where: Base-Base interactions energy: -602.053 where: short stacking energy: -287.813 Base-Backbone interact. energy: -0.530 local terms energy: -299.483027 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -89.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -875.458337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.458337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.458337 (E_RNA) where: Base-Base interactions energy: -614.993 where: short stacking energy: -235.012 Base-Backbone interact. energy: -2.466 local terms energy: -257.999740 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -62.221 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -872.394997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.394997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.394997 (E_RNA) where: Base-Base interactions energy: -603.055 where: short stacking energy: -258.803 Base-Backbone interact. energy: -0.584 local terms energy: -268.755290 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -79.793 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -780.138187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.138187 (E_RNA) where: Base-Base interactions energy: -522.194 where: short stacking energy: -221.215 Base-Backbone interact. energy: -1.993 local terms energy: -255.951631 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -74.029 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -730.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.694409 (E_RNA) where: Base-Base interactions energy: -497.563 where: short stacking energy: -213.139 Base-Backbone interact. energy: -1.504 local terms energy: -231.627543 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -32.945 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -698.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.765646 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -203.571 Base-Backbone interact. energy: -1.771 local terms energy: -222.439177 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -577.130960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130960 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -178.548 Base-Backbone interact. energy: -1.540 local terms energy: -201.658959 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -39.907 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -346.550720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.550720 (E_RNA) where: Base-Base interactions energy: -168.989 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.576 local terms energy: -176.986057 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -357.011551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011551 (E_RNA) where: Base-Base interactions energy: -196.159 where: short stacking energy: -84.200 Base-Backbone interact. energy: 3.143 local terms energy: -163.995605 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -9.418 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -216.206805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.206805 (E_RNA) where: Base-Base interactions energy: -81.167 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.793 local terms energy: -134.246631 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -918.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.121949 (E_RNA) where: Base-Base interactions energy: -633.271 where: short stacking energy: -277.195 Base-Backbone interact. energy: 0.914 local terms energy: -285.764517 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -88.327 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -872.003403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.003403 (E_RNA) where: Base-Base interactions energy: -592.398 where: short stacking energy: -249.178 Base-Backbone interact. energy: -1.322 local terms energy: -278.283093 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -67.186 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -860.723498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.723498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.723498 (E_RNA) where: Base-Base interactions energy: -590.116 where: short stacking energy: -247.217 Base-Backbone interact. energy: -1.497 local terms energy: -269.110393 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -778.073546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.073546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.073546 (E_RNA) where: Base-Base interactions energy: -525.191 where: short stacking energy: -247.502 Base-Backbone interact. energy: -1.272 local terms energy: -251.610397 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -74.163 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -723.418464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.418464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.418464 (E_RNA) where: Base-Base interactions energy: -487.752 where: short stacking energy: -212.547 Base-Backbone interact. energy: -1.508 local terms energy: -234.158748 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -58.802 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -693.454012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.454012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.454012 (E_RNA) where: Base-Base interactions energy: -487.985 where: short stacking energy: -209.597 Base-Backbone interact. energy: -1.368 local terms energy: -204.100997 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -43.749 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -519.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856905 (E_RNA) where: Base-Base interactions energy: -332.128 where: short stacking energy: -158.465 Base-Backbone interact. energy: -2.882 local terms energy: -184.847221 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -385.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400515 (E_RNA) where: Base-Base interactions energy: -195.369 where: short stacking energy: -111.205 Base-Backbone interact. energy: 1.785 local terms energy: -191.817004 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -22.250 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -378.936864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.936864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.936864 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -103.875 Base-Backbone interact. energy: -1.347 local terms energy: -164.470144 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -218.237849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237849 (E_RNA) where: Base-Base interactions energy: -74.512 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.313 local terms energy: -143.412617 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 3.817 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -911.058119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.058119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.058119 (E_RNA) where: Base-Base interactions energy: -622.666 where: short stacking energy: -277.032 Base-Backbone interact. energy: -1.707 local terms energy: -286.684827 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -90.391 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: 297 Temperature: 0.950000 Total energy: -902.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.560117 (E_RNA) where: Base-Base interactions energy: -625.721 where: short stacking energy: -262.310 Base-Backbone interact. energy: -2.181 local terms energy: -274.657854 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -856.113109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.113109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.113109 (E_RNA) where: Base-Base interactions energy: -602.177 where: short stacking energy: -240.478 Base-Backbone interact. energy: -1.506 local terms energy: -252.430636 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -729.324720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.324720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.324720 (E_RNA) where: Base-Base interactions energy: -483.783 where: short stacking energy: -226.993 Base-Backbone interact. energy: -1.079 local terms energy: -244.462756 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -65.257 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -746.853668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.853668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.853668 (E_RNA) where: Base-Base interactions energy: -510.302 where: short stacking energy: -241.428 Base-Backbone interact. energy: -0.168 local terms energy: -236.384122 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -71.166 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -695.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.379226 (E_RNA) where: Base-Base interactions energy: -469.195 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.929 local terms energy: -225.255751 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -511.837412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837412 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -143.825 Base-Backbone interact. energy: 2.656 local terms energy: -211.134476 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -36.182 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -351.372476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.372476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.372476 (E_RNA) where: Base-Base interactions energy: -199.570 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.246 local terms energy: -151.557121 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -11.508 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -378.176413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176413 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.125 local terms energy: -170.244077 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -19.922 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -211.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.764502 (E_RNA) where: Base-Base interactions energy: -83.040 where: short stacking energy: -56.351 Base-Backbone interact. energy: -1.671 local terms energy: -127.054258 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: 11.984 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -907.233748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.233748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.233748 (E_RNA) where: Base-Base interactions energy: -635.517 where: short stacking energy: -264.958 Base-Backbone interact. energy: 0.439 local terms energy: -272.156263 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -884.331248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.331248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.331248 (E_RNA) where: Base-Base interactions energy: -598.614 where: short stacking energy: -272.077 Base-Backbone interact. energy: -0.670 local terms energy: -285.046992 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -86.255 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -854.218501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.218501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.218501 (E_RNA) where: Base-Base interactions energy: -578.984 where: short stacking energy: -232.294 Base-Backbone interact. energy: -2.195 local terms energy: -273.039585 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -42.492 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -720.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.059972 (E_RNA) where: Base-Base interactions energy: -481.222 where: short stacking energy: -206.189 Base-Backbone interact. energy: 1.031 local terms energy: -239.868982 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -51.738 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -723.159082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.159082 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -212.635 Base-Backbone interact. energy: -2.045 local terms energy: -247.385814 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -57.692 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -700.399362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.399362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.399362 (E_RNA) where: Base-Base interactions energy: -477.152 where: short stacking energy: -192.282 Base-Backbone interact. energy: -0.392 local terms energy: -222.855378 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -52.478 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -538.738452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.738452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738452 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.263 local terms energy: -208.029523 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -40.317 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -390.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.095036 (E_RNA) where: Base-Base interactions energy: -214.661 where: short stacking energy: -103.576 Base-Backbone interact. energy: 0.045 local terms energy: -175.479026 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -358.158656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.158656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.158656 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -117.091 Base-Backbone interact. energy: 0.576 local terms energy: -168.423850 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -11.456 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: 298 Temperature: 1.350000 Total energy: -224.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.297724 (E_RNA) where: Base-Base interactions energy: -84.059 where: short stacking energy: -57.725 Base-Backbone interact. energy: 0.454 local terms energy: -140.692156 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: 10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -909.531212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.531212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.531212 (E_RNA) where: Base-Base interactions energy: -632.647 where: short stacking energy: -278.474 Base-Backbone interact. energy: 0.186 local terms energy: -277.069766 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -81.405 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -897.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.688881 (E_RNA) where: Base-Base interactions energy: -607.513 where: short stacking energy: -278.377 Base-Backbone interact. energy: -0.978 local terms energy: -289.197640 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -871.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.188578 (E_RNA) where: Base-Base interactions energy: -594.782 where: short stacking energy: -244.211 Base-Backbone interact. energy: 1.155 local terms energy: -277.561557 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -747.311810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.311810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.311810 (E_RNA) where: Base-Base interactions energy: -494.055 where: short stacking energy: -216.125 Base-Backbone interact. energy: -1.667 local terms energy: -251.590004 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -703.193028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.193028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.193028 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -210.074 Base-Backbone interact. energy: 0.472 local terms energy: -230.214810 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -58.962 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -720.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.301999 (E_RNA) where: Base-Base interactions energy: -485.955 where: short stacking energy: -203.070 Base-Backbone interact. energy: 0.917 local terms energy: -235.263799 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -59.963 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -519.484877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484877 (E_RNA) where: Base-Base interactions energy: -333.558 where: short stacking energy: -151.367 Base-Backbone interact. energy: -3.657 local terms energy: -182.269767 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -22.190 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -439.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.259925 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -113.519 Base-Backbone interact. energy: -1.186 local terms energy: -158.498866 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -352.000265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.000265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.000265 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -109.566 Base-Backbone interact. energy: -1.068 local terms energy: -157.725412 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -15.141 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -232.722703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722703 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -64.089 Base-Backbone interact. energy: -1.306 local terms energy: -147.289878 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: 2.520 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -908.777359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.777359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.777359 (E_RNA) where: Base-Base interactions energy: -622.508 where: short stacking energy: -289.866 Base-Backbone interact. energy: 0.150 local terms energy: -286.418953 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -91.043 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -889.429045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.429045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.429045 (E_RNA) where: Base-Base interactions energy: -602.449 where: short stacking energy: -263.225 Base-Backbone interact. energy: -1.986 local terms energy: -284.994824 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -79.987 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -874.790735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.790735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.790735 (E_RNA) where: Base-Base interactions energy: -610.640 where: short stacking energy: -253.648 Base-Backbone interact. energy: -1.320 local terms energy: -262.829828 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -789.484570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.484570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.484570 (E_RNA) where: Base-Base interactions energy: -526.544 where: short stacking energy: -234.598 Base-Backbone interact. energy: 3.154 local terms energy: -266.094206 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -78.902 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -748.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.142446 (E_RNA) where: Base-Base interactions energy: -505.429 where: short stacking energy: -229.141 Base-Backbone interact. energy: -0.708 local terms energy: -242.005393 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -38.540 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -718.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.672331 (E_RNA) where: Base-Base interactions energy: -490.879 where: short stacking energy: -211.461 Base-Backbone interact. energy: 2.514 local terms energy: -230.306760 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -61.172 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -481.528513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528513 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -145.785 Base-Backbone interact. energy: -1.011 local terms energy: -191.046582 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -23.912 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -485.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235750 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.631 local terms energy: -182.095228 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -30.164 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -328.721355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.721355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.721355 (E_RNA) where: Base-Base interactions energy: -166.744 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.666 local terms energy: -161.310977 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -7.955 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -209.491324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491324 (E_RNA) where: Base-Base interactions energy: -86.994 where: short stacking energy: -72.459 Base-Backbone interact. energy: 0.325 local terms energy: -122.822017 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: 12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -907.068405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.068405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.068405 (E_RNA) where: Base-Base interactions energy: -604.908 where: short stacking energy: -283.297 Base-Backbone interact. energy: -0.262 local terms energy: -301.898392 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -92.413 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -886.854769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.854769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.854769 (E_RNA) where: Base-Base interactions energy: -617.562 where: short stacking energy: -241.695 Base-Backbone interact. energy: -1.902 local terms energy: -267.390786 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -73.239 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -862.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.401303 (E_RNA) where: Base-Base interactions energy: -599.089 where: short stacking energy: -250.985 Base-Backbone interact. energy: -2.382 local terms energy: -260.930431 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -66.985 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -752.639102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.639102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.639102 (E_RNA) where: Base-Base interactions energy: -501.078 where: short stacking energy: -220.320 Base-Backbone interact. energy: -1.242 local terms energy: -250.318334 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -64.082 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -795.867264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.867264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.867264 (E_RNA) where: Base-Base interactions energy: -547.522 where: short stacking energy: -245.059 Base-Backbone interact. energy: 1.125 local terms energy: -249.469597 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -34.949 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -688.546276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.546276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.546276 (E_RNA) where: Base-Base interactions energy: -460.957 where: short stacking energy: -198.198 Base-Backbone interact. energy: -0.622 local terms energy: -226.967909 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -58.464 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -461.904863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.904863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904863 (E_RNA) where: Base-Base interactions energy: -276.177 where: short stacking energy: -132.099 Base-Backbone interact. energy: -2.511 local terms energy: -183.217030 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -23.662 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.048421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048421 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -148.683 Base-Backbone interact. energy: 2.391 local terms energy: -189.738313 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -345.721235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.721235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.721235 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.953 local terms energy: -147.827522 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -12.958 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -342.942731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.942731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.942731 (E_RNA) where: Base-Base interactions energy: -177.313 where: short stacking energy: -104.906 Base-Backbone interact. energy: -1.887 local terms energy: -163.743590 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -904.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.407164 (E_RNA) where: Base-Base interactions energy: -620.517 where: short stacking energy: -278.579 Base-Backbone interact. energy: -0.574 local terms energy: -283.316142 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -92.259 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -897.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.194795 (E_RNA) where: Base-Base interactions energy: -627.754 where: short stacking energy: -251.043 Base-Backbone interact. energy: -1.954 local terms energy: -267.486737 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -856.234137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.234137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.234137 (E_RNA) where: Base-Base interactions energy: -599.471 where: short stacking energy: -249.784 Base-Backbone interact. energy: 0.729 local terms energy: -257.491901 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -802.946273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.946273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.946273 (E_RNA) where: Base-Base interactions energy: -545.912 where: short stacking energy: -230.238 Base-Backbone interact. energy: -0.456 local terms energy: -256.577804 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -62.985 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -785.790719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.790719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.790719 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -228.714 Base-Backbone interact. energy: -0.034 local terms energy: -248.201523 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -65.347 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: 302 Temperature: 1.150000 Total energy: -730.190017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.190017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.190017 (E_RNA) where: Base-Base interactions energy: -493.895 where: short stacking energy: -229.027 Base-Backbone interact. energy: -0.983 local terms energy: -235.311728 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -70.645 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -612.133402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.133402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.133402 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -185.352 Base-Backbone interact. energy: -1.086 local terms energy: -205.862226 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -428.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.628265 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -120.201 Base-Backbone interact. energy: -1.547 local terms energy: -177.052775 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -345.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.455612 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -104.728 Base-Backbone interact. energy: -0.800 local terms energy: -159.349701 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -7.624 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -305.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.183195 (E_RNA) where: Base-Base interactions energy: -140.327 where: short stacking energy: -84.446 Base-Backbone interact. energy: 2.539 local terms energy: -167.395953 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -9.134 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -905.946994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.946994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.946994 (E_RNA) where: Base-Base interactions energy: -611.446 where: short stacking energy: -272.471 Base-Backbone interact. energy: -1.606 local terms energy: -292.895840 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -88.953 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -890.942628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.942628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.942628 (E_RNA) where: Base-Base interactions energy: -614.761 where: short stacking energy: -258.155 Base-Backbone interact. energy: 2.302 local terms energy: -278.483835 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -78.832 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -851.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.510430 (E_RNA) where: Base-Base interactions energy: -591.815 where: short stacking energy: -247.904 Base-Backbone interact. energy: -1.293 local terms energy: -258.402249 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -751.919899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.919899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.919899 (E_RNA) where: Base-Base interactions energy: -509.294 where: short stacking energy: -219.087 Base-Backbone interact. energy: -0.551 local terms energy: -242.075556 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -58.974 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -781.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.357916 (E_RNA) where: Base-Base interactions energy: -538.066 where: short stacking energy: -234.357 Base-Backbone interact. energy: -0.387 local terms energy: -242.905557 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -70.756 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -690.161815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.161815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.161815 (E_RNA) where: Base-Base interactions energy: -461.741 where: short stacking energy: -190.001 Base-Backbone interact. energy: -0.488 local terms energy: -227.932888 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -51.539 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -624.581254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.581254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.581254 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -197.556 Base-Backbone interact. energy: 1.933 local terms energy: -203.940004 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -45.809 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -371.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.230356 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -105.846 Base-Backbone interact. energy: -1.848 local terms energy: -158.094659 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -16.522 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -354.154100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154100 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -111.636 Base-Backbone interact. energy: 5.564 local terms energy: -145.677709 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -353.259209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.259209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.259209 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -110.480 Base-Backbone interact. energy: 1.101 local terms energy: -154.203918 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -908.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.676831 (E_RNA) where: Base-Base interactions energy: -610.929 where: short stacking energy: -281.839 Base-Backbone interact. energy: -0.621 local terms energy: -297.126469 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -87.627 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -891.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.915366 (E_RNA) where: Base-Base interactions energy: -614.196 where: short stacking energy: -245.642 Base-Backbone interact. energy: -0.901 local terms energy: -276.818368 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -74.507 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -861.736032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.736032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.736032 (E_RNA) where: Base-Base interactions energy: -610.961 where: short stacking energy: -254.576 Base-Backbone interact. energy: -1.371 local terms energy: -249.403675 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -73.296 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -793.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.686957 (E_RNA) where: Base-Base interactions energy: -535.938 where: short stacking energy: -235.581 Base-Backbone interact. energy: -0.276 local terms energy: -257.472261 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -78.307 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -762.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.279992 (E_RNA) where: Base-Base interactions energy: -521.123 where: short stacking energy: -233.871 Base-Backbone interact. energy: -0.684 local terms energy: -240.473243 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -71.185 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: 304 Temperature: 1.150000 Total energy: -697.821836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.821836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.821836 (E_RNA) where: Base-Base interactions energy: -481.263 where: short stacking energy: -200.396 Base-Backbone interact. energy: 0.355 local terms energy: -216.914567 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -59.867 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -591.778903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778903 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -166.181 Base-Backbone interact. energy: -1.401 local terms energy: -208.636717 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -39.880 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -362.825055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.825055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.825055 (E_RNA) where: Base-Base interactions energy: -198.631 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.621 local terms energy: -163.572537 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -354.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751595 (E_RNA) where: Base-Base interactions energy: -190.976 where: short stacking energy: -106.031 Base-Backbone interact. energy: -1.086 local terms energy: -162.689257 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -10.076 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -307.659002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.659002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.659002 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -74.858 Base-Backbone interact. energy: -1.776 local terms energy: -136.682463 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: 8.558 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -918.756705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.756705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.756705 (E_RNA) where: Base-Base interactions energy: -616.423 where: short stacking energy: -289.331 Base-Backbone interact. energy: 0.840 local terms energy: -303.173423 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -86.361 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -881.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.564885 (E_RNA) where: Base-Base interactions energy: -608.013 where: short stacking energy: -258.346 Base-Backbone interact. energy: -0.759 local terms energy: -272.792316 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -858.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.097215 (E_RNA) where: Base-Base interactions energy: -594.922 where: short stacking energy: -268.073 Base-Backbone interact. energy: -0.763 local terms energy: -262.411868 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -818.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.840763 (E_RNA) where: Base-Base interactions energy: -567.884 where: short stacking energy: -234.594 Base-Backbone interact. energy: -0.312 local terms energy: -250.644949 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -762.390133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.390133 (E_RNA) where: Base-Base interactions energy: -532.683 where: short stacking energy: -233.634 Base-Backbone interact. energy: -1.163 local terms energy: -228.544397 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -692.976096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.976096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.976096 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -185.696 Base-Backbone interact. energy: -2.128 local terms energy: -228.464562 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -49.390 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -615.023929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.023929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023929 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -181.121 Base-Backbone interact. energy: -0.857 local terms energy: -202.092093 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -383.455864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455864 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.724 local terms energy: -157.930509 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -11.699 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -337.547787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547787 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -79.881 Base-Backbone interact. energy: 0.186 local terms energy: -154.236527 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: 7.724 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -314.347001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347001 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -93.934 Base-Backbone interact. energy: 1.917 local terms energy: -144.278872 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: 6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -919.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.403402 (E_RNA) where: Base-Base interactions energy: -617.634 where: short stacking energy: -283.673 Base-Backbone interact. energy: 0.541 local terms energy: -302.309890 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -89.972 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -884.232462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.232462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.232462 (E_RNA) where: Base-Base interactions energy: -614.714 where: short stacking energy: -244.459 Base-Backbone interact. energy: -1.788 local terms energy: -267.729935 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -854.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.771540 (E_RNA) where: Base-Base interactions energy: -582.079 where: short stacking energy: -263.256 Base-Backbone interact. energy: -1.282 local terms energy: -271.411065 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -77.666 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -775.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.401554 (E_RNA) where: Base-Base interactions energy: -526.482 where: short stacking energy: -211.486 Base-Backbone interact. energy: -0.244 local terms energy: -248.675599 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -708.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.994446 (E_RNA) where: Base-Base interactions energy: -463.271 where: short stacking energy: -210.347 Base-Backbone interact. energy: -0.546 local terms energy: -245.177928 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -734.823101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.823101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.823101 (E_RNA) where: Base-Base interactions energy: -508.171 where: short stacking energy: -214.996 Base-Backbone interact. energy: -2.455 local terms energy: -224.197525 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -55.693 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -635.259278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.259278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.259278 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.381 local terms energy: -218.012037 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -46.777 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -378.301616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.301616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301616 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -103.995 Base-Backbone interact. energy: 0.030 local terms energy: -156.414965 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -5.817 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -333.507519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.507519 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -87.657 Base-Backbone interact. energy: -1.207 local terms energy: -154.946598 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -12.503 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -272.619391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619391 (E_RNA) where: Base-Base interactions energy: -119.887 where: short stacking energy: -85.978 Base-Backbone interact. energy: 0.133 local terms energy: -152.865649 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -6.578 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -908.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.216510 (E_RNA) where: Base-Base interactions energy: -609.863 where: short stacking energy: -283.740 Base-Backbone interact. energy: -0.206 local terms energy: -298.147641 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -89.698 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -901.259979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.259979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.259979 (E_RNA) where: Base-Base interactions energy: -635.679 where: short stacking energy: -262.425 Base-Backbone interact. energy: -0.589 local terms energy: -264.992048 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -853.630080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.630080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.630080 (E_RNA) where: Base-Base interactions energy: -581.660 where: short stacking energy: -269.135 Base-Backbone interact. energy: -1.574 local terms energy: -270.395945 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -800.838267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.838267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.838267 (E_RNA) where: Base-Base interactions energy: -542.976 where: short stacking energy: -243.556 Base-Backbone interact. energy: 0.270 local terms energy: -258.131823 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -75.685 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -725.078497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.078497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.078497 (E_RNA) where: Base-Base interactions energy: -488.676 where: short stacking energy: -210.777 Base-Backbone interact. energy: -0.790 local terms energy: -235.612221 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -738.781794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.781794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.781794 (E_RNA) where: Base-Base interactions energy: -511.542 where: short stacking energy: -213.723 Base-Backbone interact. energy: 1.124 local terms energy: -228.363800 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -657.775785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.775785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.775785 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -187.816 Base-Backbone interact. energy: 0.882 local terms energy: -206.106372 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.839 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -442.135704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.135704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.135704 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -131.567 Base-Backbone interact. energy: -1.236 local terms energy: -182.261932 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -21.505 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -360.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771964 (E_RNA) where: Base-Base interactions energy: -215.598 where: short stacking energy: -124.980 Base-Backbone interact. energy: -2.285 local terms energy: -142.889454 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -10.427 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -224.279690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.279690 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -70.320 Base-Backbone interact. energy: 4.967 local terms energy: -157.029462 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -0.243 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -917.392900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.392900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.392900 (E_RNA) where: Base-Base interactions energy: -635.393 where: short stacking energy: -289.795 Base-Backbone interact. energy: 0.599 local terms energy: -282.599619 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -85.817 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -886.097977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.097977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.097977 (E_RNA) where: Base-Base interactions energy: -617.269 where: short stacking energy: -264.485 Base-Backbone interact. energy: -2.148 local terms energy: -266.681049 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -849.935609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.935609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.935609 (E_RNA) where: Base-Base interactions energy: -569.762 where: short stacking energy: -247.516 Base-Backbone interact. energy: -1.348 local terms energy: -278.826103 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -76.738 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -784.054833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.054833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.054833 (E_RNA) where: Base-Base interactions energy: -531.484 where: short stacking energy: -226.592 Base-Backbone interact. energy: -0.126 local terms energy: -252.445333 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -736.468918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.468918 (E_RNA) where: Base-Base interactions energy: -513.014 where: short stacking energy: -219.322 Base-Backbone interact. energy: 0.346 local terms energy: -223.800550 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -60.525 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -719.316988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.316988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.316988 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -201.653 Base-Backbone interact. energy: 3.648 local terms energy: -230.313306 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -55.562 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -609.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114722 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.352 local terms energy: -211.247433 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -38.491 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -414.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.209429 (E_RNA) where: Base-Base interactions energy: -224.530 where: short stacking energy: -115.674 Base-Backbone interact. energy: -1.437 local terms energy: -188.242538 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -25.076 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -331.058227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.058227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.058227 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -83.162 Base-Backbone interact. energy: -1.766 local terms energy: -165.456805 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -3.888 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -214.293812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.293812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.293812 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -72.960 Base-Backbone interact. energy: 2.483 local terms energy: -128.034057 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: 14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -919.875977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.875977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.875977 (E_RNA) where: Base-Base interactions energy: -631.864 where: short stacking energy: -293.701 Base-Backbone interact. energy: 0.503 local terms energy: -288.514126 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -85.880 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -856.845654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.845654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.845654 (E_RNA) where: Base-Base interactions energy: -579.916 where: short stacking energy: -243.680 Base-Backbone interact. energy: -0.579 local terms energy: -276.350598 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -76.439 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -856.480535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.480535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.480535 (E_RNA) where: Base-Base interactions energy: -600.097 where: short stacking energy: -261.046 Base-Backbone interact. energy: 0.085 local terms energy: -256.468571 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -800.805345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.805345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.805345 (E_RNA) where: Base-Base interactions energy: -538.009 where: short stacking energy: -240.540 Base-Backbone interact. energy: -0.148 local terms energy: -262.648701 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -82.157 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -733.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.160522 (E_RNA) where: Base-Base interactions energy: -508.363 where: short stacking energy: -219.001 Base-Backbone interact. energy: -0.415 local terms energy: -224.382279 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -62.961 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: 309 Temperature: 1.150000 Total energy: -688.163911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.163911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.163911 (E_RNA) where: Base-Base interactions energy: -464.248 where: short stacking energy: -205.203 Base-Backbone interact. energy: -1.152 local terms energy: -222.763853 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -54.346 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -630.747584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.747584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.747584 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.595 local terms energy: -207.267806 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -54.875 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -425.745709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.745709 (E_RNA) where: Base-Base interactions energy: -241.603 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.639 local terms energy: -184.781107 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -278.269694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.269694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.269694 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -79.957 Base-Backbone interact. energy: 3.937 local terms energy: -165.694818 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -2.536 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -220.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.410174 (E_RNA) where: Base-Base interactions energy: -64.557 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.800 local terms energy: -155.053101 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -906.675102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.675102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.675102 (E_RNA) where: Base-Base interactions energy: -617.922 where: short stacking energy: -280.193 Base-Backbone interact. energy: -0.627 local terms energy: -288.125361 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -85.634 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -886.671954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.671954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.671954 (E_RNA) where: Base-Base interactions energy: -615.750 where: short stacking energy: -255.145 Base-Backbone interact. energy: -0.797 local terms energy: -270.124710 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -81.294 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -851.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.949687 (E_RNA) where: Base-Base interactions energy: -582.443 where: short stacking energy: -233.446 Base-Backbone interact. energy: 4.299 local terms energy: -273.805568 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -788.013869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.013869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.013869 (E_RNA) where: Base-Base interactions energy: -535.225 where: short stacking energy: -224.820 Base-Backbone interact. energy: -0.255 local terms energy: -252.533810 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -63.150 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -751.260745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.260745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.260745 (E_RNA) where: Base-Base interactions energy: -511.220 where: short stacking energy: -230.622 Base-Backbone interact. energy: 0.763 local terms energy: -240.804575 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -65.100 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: 310 Temperature: 1.150000 Total energy: -718.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.205961 (E_RNA) where: Base-Base interactions energy: -496.406 where: short stacking energy: -207.561 Base-Backbone interact. energy: -1.496 local terms energy: -220.304486 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -33.281 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -625.544002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.544002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.544002 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.847 local terms energy: -205.756359 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.739 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: 310 Temperature: 1.250000 Total energy: -390.595887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.595887 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.715 local terms energy: -153.988061 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -298.821737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.821737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821737 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -85.686 Base-Backbone interact. energy: -1.184 local terms energy: -148.140234 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -0.996 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -207.765789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.765789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.765789 (E_RNA) where: Base-Base interactions energy: -62.013 where: short stacking energy: -51.060 Base-Backbone interact. energy: 3.602 local terms energy: -149.354684 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: 6.279 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -915.284975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.284975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.284975 (E_RNA) where: Base-Base interactions energy: -628.243 where: short stacking energy: -283.393 Base-Backbone interact. energy: -0.320 local terms energy: -286.722053 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -89.259 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -871.146299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.146299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.146299 (E_RNA) where: Base-Base interactions energy: -590.957 where: short stacking energy: -252.526 Base-Backbone interact. energy: -1.185 local terms energy: -279.004724 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -865.351776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.351776 (E_RNA) where: Base-Base interactions energy: -593.558 where: short stacking energy: -242.479 Base-Backbone interact. energy: 0.435 local terms energy: -272.229377 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -65.635 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -786.266453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.266453 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -230.711 Base-Backbone interact. energy: -0.849 local terms energy: -252.624999 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -63.477 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -747.980302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.980302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.980302 (E_RNA) where: Base-Base interactions energy: -501.454 where: short stacking energy: -226.636 Base-Backbone interact. energy: -0.542 local terms energy: -245.983696 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -34.900 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -666.376908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.376908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.376908 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -199.131 Base-Backbone interact. energy: -0.235 local terms energy: -232.116042 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -49.103 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -673.846069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.846069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.846069 (E_RNA) where: Base-Base interactions energy: -463.974 where: short stacking energy: -199.948 Base-Backbone interact. energy: 0.989 local terms energy: -210.860672 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -52.446 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -410.027958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.027958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.027958 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -119.444 Base-Backbone interact. energy: 1.486 local terms energy: -179.202614 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -24.569 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -287.298230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298230 (E_RNA) where: Base-Base interactions energy: -120.470 where: short stacking energy: -85.078 Base-Backbone interact. energy: 2.777 local terms energy: -169.605449 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -8.509 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -216.162919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.162919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.162919 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -61.377 Base-Backbone interact. energy: -1.159 local terms energy: -143.400191 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: 16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -915.485013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.485013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.485013 (E_RNA) where: Base-Base interactions energy: -636.082 where: short stacking energy: -297.833 Base-Backbone interact. energy: -0.517 local terms energy: -278.885892 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -92.485 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -879.017262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.017262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.017262 (E_RNA) where: Base-Base interactions energy: -597.781 where: short stacking energy: -266.374 Base-Backbone interact. energy: -2.293 local terms energy: -278.942902 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -81.524 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -849.667261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.667261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.667261 (E_RNA) where: Base-Base interactions energy: -588.129 where: short stacking energy: -237.195 Base-Backbone interact. energy: -0.943 local terms energy: -260.594618 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -64.780 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -812.981433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.981433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.981433 (E_RNA) where: Base-Base interactions energy: -553.885 where: short stacking energy: -253.110 Base-Backbone interact. energy: -0.727 local terms energy: -258.369788 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -739.919507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.919507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.919507 (E_RNA) where: Base-Base interactions energy: -494.618 where: short stacking energy: -219.360 Base-Backbone interact. energy: -0.915 local terms energy: -244.387097 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -65.263 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -648.482495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.482495 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -199.145 Base-Backbone interact. energy: -1.686 local terms energy: -221.988716 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -47.850 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -702.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.322708 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -207.515 Base-Backbone interact. energy: -0.516 local terms energy: -220.406760 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.397 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -440.878284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.878284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.878284 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.595 local terms energy: -179.043269 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -281.320637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.320637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.320637 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -78.602 Base-Backbone interact. energy: 0.324 local terms energy: -153.575078 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -0.705 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -267.034237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.034237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.034237 (E_RNA) where: Base-Base interactions energy: -117.915 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.197 local terms energy: -148.922862 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: 0.282 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -924.882883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.882883 (E_RNA) where: Base-Base interactions energy: -621.553 where: short stacking energy: -271.206 Base-Backbone interact. energy: 0.897 local terms energy: -304.227163 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -95.610 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -865.947279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.947279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.947279 (E_RNA) where: Base-Base interactions energy: -611.784 where: short stacking energy: -256.075 Base-Backbone interact. energy: -0.340 local terms energy: -253.823290 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -837.399476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.399476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.399476 (E_RNA) where: Base-Base interactions energy: -568.248 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.950 local terms energy: -268.201988 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -774.748341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.748341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.748341 (E_RNA) where: Base-Base interactions energy: -532.260 where: short stacking energy: -245.215 Base-Backbone interact. energy: 1.104 local terms energy: -243.592861 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -758.103417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.103417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.103417 (E_RNA) where: Base-Base interactions energy: -523.896 where: short stacking energy: -230.428 Base-Backbone interact. energy: 1.436 local terms energy: -235.643130 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -75.503 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -680.717065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.717065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.717065 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -190.862 Base-Backbone interact. energy: 1.588 local terms energy: -236.794216 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -54.163 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -650.194081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.194081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.194081 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -185.877 Base-Backbone interact. energy: 1.214 local terms energy: -217.238805 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -40.598 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -469.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568959 (E_RNA) where: Base-Base interactions energy: -280.265 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.449 local terms energy: -188.854566 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -34.563 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -295.133580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.133580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.133580 (E_RNA) where: Base-Base interactions energy: -145.946 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.027 local terms energy: -149.160491 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -8.134 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -234.353189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.353189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.353189 (E_RNA) where: Base-Base interactions energy: -77.377 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.687 local terms energy: -156.289015 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: 6.041 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -909.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.302680 (E_RNA) where: Base-Base interactions energy: -620.452 where: short stacking energy: -284.386 Base-Backbone interact. energy: -0.430 local terms energy: -288.420699 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -86.237 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -894.609891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.609891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.609891 (E_RNA) where: Base-Base interactions energy: -628.113 where: short stacking energy: -265.561 Base-Backbone interact. energy: -1.768 local terms energy: -264.729034 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -71.779 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -839.386349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.386349 (E_RNA) where: Base-Base interactions energy: -574.434 where: short stacking energy: -252.331 Base-Backbone interact. energy: 1.061 local terms energy: -266.014058 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -72.020 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -793.740174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.740174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.740174 (E_RNA) where: Base-Base interactions energy: -538.871 where: short stacking energy: -226.304 Base-Backbone interact. energy: -0.691 local terms energy: -254.178075 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -66.614 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -768.239257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.239257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.239257 (E_RNA) where: Base-Base interactions energy: -532.790 where: short stacking energy: -240.358 Base-Backbone interact. energy: -0.994 local terms energy: -234.455232 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -680.758989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.758989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.758989 (E_RNA) where: Base-Base interactions energy: -448.996 where: short stacking energy: -180.635 Base-Backbone interact. energy: -1.420 local terms energy: -230.342949 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -636.428123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.428123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.428123 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -185.577 Base-Backbone interact. energy: -0.352 local terms energy: -231.198420 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -55.089 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -467.776714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.776714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776714 (E_RNA) where: Base-Base interactions energy: -292.423 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.794 local terms energy: -173.559646 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -242.847311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.847311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.847311 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -61.944 Base-Backbone interact. energy: 2.710 local terms energy: -170.280299 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -9.494 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -255.403714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.403714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.403714 (E_RNA) where: Base-Base interactions energy: -120.289 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.906 local terms energy: -134.208709 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: 4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -904.450456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.450456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.450456 (E_RNA) where: Base-Base interactions energy: -621.574 where: short stacking energy: -277.405 Base-Backbone interact. energy: -0.029 local terms energy: -282.847636 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -88.456 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -885.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.711773 (E_RNA) where: Base-Base interactions energy: -617.179 where: short stacking energy: -262.033 Base-Backbone interact. energy: 2.301 local terms energy: -270.834063 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -43.445 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -836.378678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.378678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.378678 (E_RNA) where: Base-Base interactions energy: -583.281 where: short stacking energy: -250.526 Base-Backbone interact. energy: -2.228 local terms energy: -250.870133 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -72.264 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -787.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.696175 (E_RNA) where: Base-Base interactions energy: -541.001 where: short stacking energy: -234.142 Base-Backbone interact. energy: -0.377 local terms energy: -246.318186 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -69.236 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -770.804953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.804953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.804953 (E_RNA) where: Base-Base interactions energy: -510.604 where: short stacking energy: -227.974 Base-Backbone interact. energy: -0.152 local terms energy: -260.049013 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -706.006390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.006390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.006390 (E_RNA) where: Base-Base interactions energy: -457.013 where: short stacking energy: -219.753 Base-Backbone interact. energy: 0.180 local terms energy: -249.173041 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -62.682 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -589.493750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493750 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.316 local terms energy: -204.058463 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -28.100 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -466.354431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354431 (E_RNA) where: Base-Base interactions energy: -275.600 where: short stacking energy: -128.378 Base-Backbone interact. energy: -1.145 local terms energy: -189.609355 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -32.556 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -263.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.652939 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.809 local terms energy: -145.464987 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -311.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.694509 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.934 local terms energy: -135.072023 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -16.887 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -900.713440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.713440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.713440 (E_RNA) where: Base-Base interactions energy: -629.281 where: short stacking energy: -253.996 Base-Backbone interact. energy: -1.737 local terms energy: -269.695111 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -882.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.918948 (E_RNA) where: Base-Base interactions energy: -602.709 where: short stacking energy: -275.125 Base-Backbone interact. energy: -2.696 local terms energy: -277.513401 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -85.784 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -840.627073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.627073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.627073 (E_RNA) where: Base-Base interactions energy: -595.737 where: short stacking energy: -248.407 Base-Backbone interact. energy: -1.316 local terms energy: -243.574380 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -75.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -775.912092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.912092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.912092 (E_RNA) where: Base-Base interactions energy: -532.455 where: short stacking energy: -224.688 Base-Backbone interact. energy: -0.311 local terms energy: -243.145501 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -69.115 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -772.897975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897975 (E_RNA) where: Base-Base interactions energy: -522.845 where: short stacking energy: -227.218 Base-Backbone interact. energy: -0.408 local terms energy: -249.644229 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -68.794 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -703.036735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.036735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.036735 (E_RNA) where: Base-Base interactions energy: -468.900 where: short stacking energy: -208.727 Base-Backbone interact. energy: -0.927 local terms energy: -233.209826 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -623.471306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.471306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.471306 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.587 local terms energy: -217.033685 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -40.090 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -498.789858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789858 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.145 local terms energy: -186.602968 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -30.264 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -248.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.584393 (E_RNA) where: Base-Base interactions energy: -88.254 where: short stacking energy: -73.014 Base-Backbone interact. energy: -1.107 local terms energy: -159.223042 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -6.576 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: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -278.443602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.443602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.443602 (E_RNA) where: Base-Base interactions energy: -120.651 where: short stacking energy: -70.952 Base-Backbone interact. energy: -1.053 local terms energy: -156.739571 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -912.940377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.940377 (E_RNA) where: Base-Base interactions energy: -632.686 where: short stacking energy: -255.673 Base-Backbone interact. energy: -1.381 local terms energy: -278.872478 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -882.058899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.058899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.058899 (E_RNA) where: Base-Base interactions energy: -601.965 where: short stacking energy: -252.995 Base-Backbone interact. energy: -0.905 local terms energy: -279.189056 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -79.826 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -827.650288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.650288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.650288 (E_RNA) where: Base-Base interactions energy: -561.422 where: short stacking energy: -224.302 Base-Backbone interact. energy: -2.307 local terms energy: -263.921018 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -70.220 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -780.344042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.344042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.344042 (E_RNA) where: Base-Base interactions energy: -544.454 where: short stacking energy: -232.547 Base-Backbone interact. energy: 1.727 local terms energy: -237.616920 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -745.559296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.559296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.559296 (E_RNA) where: Base-Base interactions energy: -520.458 where: short stacking energy: -220.049 Base-Backbone interact. energy: -0.693 local terms energy: -224.409048 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -22.820 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -667.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.269314 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.391 local terms energy: -219.985823 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -627.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.914632 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -175.240 Base-Backbone interact. energy: -1.150 local terms energy: -207.243994 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -44.269 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -473.014890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.014890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014890 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -148.219 Base-Backbone interact. energy: 4.348 local terms energy: -180.392448 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -22.769 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -234.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.325735 (E_RNA) where: Base-Base interactions energy: -75.827 where: short stacking energy: -74.180 Base-Backbone interact. energy: -1.225 local terms energy: -157.273781 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: 3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -282.560121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.560121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.560121 (E_RNA) where: Base-Base interactions energy: -132.664 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.880 local terms energy: -149.016007 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -8.236 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -919.125913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.125913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.125913 (E_RNA) where: Base-Base interactions energy: -634.538 where: short stacking energy: -284.988 Base-Backbone interact. energy: -0.418 local terms energy: -284.169437 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -90.725 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -870.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.604344 (E_RNA) where: Base-Base interactions energy: -609.865 where: short stacking energy: -252.366 Base-Backbone interact. energy: 0.876 local terms energy: -261.615634 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -64.930 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: 318 Temperature: 1.000000 Total energy: -835.879737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.879737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.879737 (E_RNA) where: Base-Base interactions energy: -588.316 where: short stacking energy: -245.105 Base-Backbone interact. energy: 0.668 local terms energy: -248.231527 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -66.574 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -802.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.171082 (E_RNA) where: Base-Base interactions energy: -554.003 where: short stacking energy: -233.173 Base-Backbone interact. energy: -1.172 local terms energy: -246.995824 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -63.400 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -788.695118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.695118 (E_RNA) where: Base-Base interactions energy: -553.390 where: short stacking energy: -233.514 Base-Backbone interact. energy: -1.617 local terms energy: -233.687740 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -68.618 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -683.392559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.392559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.392559 (E_RNA) where: Base-Base interactions energy: -470.340 where: short stacking energy: -204.028 Base-Backbone interact. energy: -1.054 local terms energy: -211.998741 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -610.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864410 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.873 local terms energy: -202.564913 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -39.554 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -474.605279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605279 (E_RNA) where: Base-Base interactions energy: -298.437 where: short stacking energy: -136.811 Base-Backbone interact. energy: 1.390 local terms energy: -177.558423 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -23.599 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -296.636700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636700 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -95.926 Base-Backbone interact. energy: -1.175 local terms energy: -154.986030 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -219.102730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.102730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.102730 (E_RNA) where: Base-Base interactions energy: -73.111 where: short stacking energy: -64.709 Base-Backbone interact. energy: 2.293 local terms energy: -148.285495 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: 6.664 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -932.308546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.308546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.308546 (E_RNA) where: Base-Base interactions energy: -634.207 where: short stacking energy: -294.734 Base-Backbone interact. energy: -1.074 local terms energy: -297.028394 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -86.558 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -867.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.103628 (E_RNA) where: Base-Base interactions energy: -591.689 where: short stacking energy: -250.000 Base-Backbone interact. energy: -0.822 local terms energy: -274.592797 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -70.995 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -852.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.997004 (E_RNA) where: Base-Base interactions energy: -585.338 where: short stacking energy: -258.678 Base-Backbone interact. energy: 2.549 local terms energy: -270.208029 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -71.711 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -816.233223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.233223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.233223 (E_RNA) where: Base-Base interactions energy: -563.075 where: short stacking energy: -241.877 Base-Backbone interact. energy: -0.357 local terms energy: -252.801501 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -74.563 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -768.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.873815 (E_RNA) where: Base-Base interactions energy: -528.643 where: short stacking energy: -211.129 Base-Backbone interact. energy: -1.266 local terms energy: -238.964639 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -66.318 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -674.416115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.416115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.416115 (E_RNA) where: Base-Base interactions energy: -467.490 where: short stacking energy: -186.591 Base-Backbone interact. energy: -1.722 local terms energy: -205.203748 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -42.327 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -608.413517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413517 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.220 local terms energy: -215.068667 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -44.668 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -497.608142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.608142 (E_RNA) where: Base-Base interactions energy: -318.229 where: short stacking energy: -138.820 Base-Backbone interact. energy: 1.107 local terms energy: -180.486120 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -21.049 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -294.525875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.525875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.525875 (E_RNA) where: Base-Base interactions energy: -135.887 where: short stacking energy: -87.871 Base-Backbone interact. energy: 3.436 local terms energy: -162.075369 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -6.541 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -231.056365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056365 (E_RNA) where: Base-Base interactions energy: -80.792 where: short stacking energy: -64.607 Base-Backbone interact. energy: 3.090 local terms energy: -153.353736 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: 9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -918.058153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.058153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.058153 (E_RNA) where: Base-Base interactions energy: -620.352 where: short stacking energy: -282.393 Base-Backbone interact. energy: -0.325 local terms energy: -297.381360 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -88.586 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -897.240078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.240078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.240078 (E_RNA) where: Base-Base interactions energy: -623.237 where: short stacking energy: -269.327 Base-Backbone interact. energy: -2.113 local terms energy: -271.889889 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -72.837 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -814.895424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.895424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.895424 (E_RNA) where: Base-Base interactions energy: -564.903 where: short stacking energy: -226.487 Base-Backbone interact. energy: -0.810 local terms energy: -249.182892 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -67.243 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -824.092660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.092660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092660 (E_RNA) where: Base-Base interactions energy: -564.953 where: short stacking energy: -236.902 Base-Backbone interact. energy: -1.824 local terms energy: -257.315457 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -748.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.377335 (E_RNA) where: Base-Base interactions energy: -518.259 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.540 local terms energy: -229.577842 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -63.598 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -665.525233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.525233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.525233 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -182.144 Base-Backbone interact. energy: -0.724 local terms energy: -215.069215 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -697.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.677169 (E_RNA) where: Base-Base interactions energy: -462.868 where: short stacking energy: -195.463 Base-Backbone interact. energy: -2.274 local terms energy: -232.535846 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -67.233 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -504.724488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724488 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.579 local terms energy: -193.727623 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -38.301 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -242.734130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.734130 (E_RNA) where: Base-Base interactions energy: -91.964 where: short stacking energy: -73.757 Base-Backbone interact. energy: -1.468 local terms energy: -149.302820 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: 12.166 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -293.310322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.310322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.310322 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -70.097 Base-Backbone interact. energy: -1.277 local terms energy: -162.548150 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 2.316 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -907.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.200175 (E_RNA) where: Base-Base interactions energy: -610.191 where: short stacking energy: -273.515 Base-Backbone interact. energy: -0.425 local terms energy: -296.584337 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -85.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -842.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.259905 (E_RNA) where: Base-Base interactions energy: -578.545 where: short stacking energy: -244.137 Base-Backbone interact. energy: -1.384 local terms energy: -262.330810 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -76.135 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -863.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.980611 (E_RNA) where: Base-Base interactions energy: -608.446 where: short stacking energy: -252.931 Base-Backbone interact. energy: 0.298 local terms energy: -255.832311 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -73.437 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -821.794048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.794048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.794048 (E_RNA) where: Base-Base interactions energy: -569.203 where: short stacking energy: -228.689 Base-Backbone interact. energy: 1.606 local terms energy: -254.197107 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -65.335 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -743.661457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.661457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.661457 (E_RNA) where: Base-Base interactions energy: -506.635 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.566 local terms energy: -236.459915 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -57.522 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -740.600899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.600899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.600899 (E_RNA) where: Base-Base interactions energy: -495.760 where: short stacking energy: -226.953 Base-Backbone interact. energy: 1.093 local terms energy: -245.933822 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -631.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.471219 (E_RNA) where: Base-Base interactions energy: -452.845 where: short stacking energy: -188.094 Base-Backbone interact. energy: -0.287 local terms energy: -178.339202 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -476.107350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.107350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.107350 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -135.553 Base-Backbone interact. energy: -1.782 local terms energy: -177.479020 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -246.563484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.563484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.563484 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -80.142 Base-Backbone interact. energy: 1.421 local terms energy: -131.194388 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: 5.375 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -235.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084937 (E_RNA) where: Base-Base interactions energy: -80.293 where: short stacking energy: -78.153 Base-Backbone interact. energy: 0.328 local terms energy: -155.119340 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: 1.050 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -904.223276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.223276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.223276 (E_RNA) where: Base-Base interactions energy: -602.539 where: short stacking energy: -275.706 Base-Backbone interact. energy: -0.402 local terms energy: -301.282202 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -88.171 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -831.116817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.116817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.116817 (E_RNA) where: Base-Base interactions energy: -557.877 where: short stacking energy: -244.044 Base-Backbone interact. energy: -0.968 local terms energy: -272.271864 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -78.861 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -848.071718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.071718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.071718 (E_RNA) where: Base-Base interactions energy: -580.914 where: short stacking energy: -236.838 Base-Backbone interact. energy: -0.735 local terms energy: -266.422885 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -66.059 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -798.384315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.384315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.384315 (E_RNA) where: Base-Base interactions energy: -558.681 where: short stacking energy: -241.733 Base-Backbone interact. energy: -0.748 local terms energy: -238.955660 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -65.901 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -744.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.498687 (E_RNA) where: Base-Base interactions energy: -499.556 where: short stacking energy: -234.406 Base-Backbone interact. energy: 1.303 local terms energy: -246.244808 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -64.878 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -712.387999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.387999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.387999 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -209.365 Base-Backbone interact. energy: -0.838 local terms energy: -228.838399 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -59.721 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -646.008246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.008246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.008246 (E_RNA) where: Base-Base interactions energy: -446.305 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.961 local terms energy: -197.742750 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -482.974942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.974942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974942 (E_RNA) where: Base-Base interactions energy: -287.107 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.037 local terms energy: -195.831642 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -32.781 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -302.002479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.002479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.002479 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.362 local terms energy: -150.236594 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -229.336894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.336894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.336894 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -73.482 Base-Backbone interact. energy: 4.682 local terms energy: -143.145375 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -1.967 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -896.902543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.902543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.902543 (E_RNA) where: Base-Base interactions energy: -604.107 where: short stacking energy: -277.412 Base-Backbone interact. energy: -0.826 local terms energy: -291.969330 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -84.258 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -872.593794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.593794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.593794 (E_RNA) where: Base-Base interactions energy: -614.536 where: short stacking energy: -249.881 Base-Backbone interact. energy: -0.869 local terms energy: -257.188055 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -70.569 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -807.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.093023 (E_RNA) where: Base-Base interactions energy: -536.724 where: short stacking energy: -235.610 Base-Backbone interact. energy: -0.975 local terms energy: -269.394343 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -70.412 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -809.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.145944 (E_RNA) where: Base-Base interactions energy: -544.962 where: short stacking energy: -231.997 Base-Backbone interact. energy: 0.175 local terms energy: -264.359492 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -713.368378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.368378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.368378 (E_RNA) where: Base-Base interactions energy: -475.252 where: short stacking energy: -199.846 Base-Backbone interact. energy: -0.565 local terms energy: -237.550823 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -54.098 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: 323 Temperature: 1.150000 Total energy: -711.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.694891 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -213.352 Base-Backbone interact. energy: 0.629 local terms energy: -222.728778 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -55.711 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -657.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.474299 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -184.022 Base-Backbone interact. energy: -3.283 local terms energy: -207.405856 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -39.790 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -446.920755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.920755 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.462 local terms energy: -172.454645 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -302.617991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.617991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.617991 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.611 local terms energy: -161.012461 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -7.645 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -224.923669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.923669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.923669 (E_RNA) where: Base-Base interactions energy: -79.961 where: short stacking energy: -75.130 Base-Backbone interact. energy: 0.068 local terms energy: -145.031135 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: 1.314 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -886.091172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.091172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.091172 (E_RNA) where: Base-Base interactions energy: -606.499 where: short stacking energy: -278.286 Base-Backbone interact. energy: -0.946 local terms energy: -278.646133 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -83.180 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -858.240638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.240638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.240638 (E_RNA) where: Base-Base interactions energy: -594.854 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.994 local terms energy: -262.392560 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -34.902 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -823.252492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.252492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.252492 (E_RNA) where: Base-Base interactions energy: -560.833 where: short stacking energy: -242.239 Base-Backbone interact. energy: 0.726 local terms energy: -263.145308 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -62.906 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -790.156442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.156442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.156442 (E_RNA) where: Base-Base interactions energy: -535.853 where: short stacking energy: -240.413 Base-Backbone interact. energy: -0.488 local terms energy: -253.815236 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -76.019 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -706.715861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.715861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715861 (E_RNA) where: Base-Base interactions energy: -482.992 where: short stacking energy: -202.951 Base-Backbone interact. energy: -0.592 local terms energy: -223.131894 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -61.253 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -701.801581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.801581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.801581 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -221.665 Base-Backbone interact. energy: -1.807 local terms energy: -225.623712 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -57.975 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: 324 Temperature: 1.200000 Total energy: -630.953777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.953777 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -173.873 Base-Backbone interact. energy: -1.695 local terms energy: -218.203126 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -38.436 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -466.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.862727 (E_RNA) where: Base-Base interactions energy: -277.170 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.783 local terms energy: -188.910357 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -27.895 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: 324 Temperature: 1.300000 Total energy: -248.402633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.402633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.402633 (E_RNA) where: Base-Base interactions energy: -91.484 where: short stacking energy: -83.028 Base-Backbone interact. energy: -1.098 local terms energy: -155.820953 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -4.430 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: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -218.090303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090303 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.721 local terms energy: -150.633646 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: 5.022 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -889.420742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.420742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.420742 (E_RNA) where: Base-Base interactions energy: -611.607 where: short stacking energy: -279.407 Base-Backbone interact. energy: -1.998 local terms energy: -275.815767 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -83.986 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -865.270894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.270894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.270894 (E_RNA) where: Base-Base interactions energy: -612.126 where: short stacking energy: -243.714 Base-Backbone interact. energy: -1.617 local terms energy: -251.528142 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -70.357 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -822.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.949885 (E_RNA) where: Base-Base interactions energy: -560.809 where: short stacking energy: -232.776 Base-Backbone interact. energy: -1.109 local terms energy: -261.032225 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -808.483940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.483940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.483940 (E_RNA) where: Base-Base interactions energy: -550.422 where: short stacking energy: -255.084 Base-Backbone interact. energy: 1.167 local terms energy: -259.229061 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -75.567 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -706.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.104553 (E_RNA) where: Base-Base interactions energy: -479.171 where: short stacking energy: -201.904 Base-Backbone interact. energy: -1.170 local terms energy: -225.763568 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -705.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.705452 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -211.830 Base-Backbone interact. energy: -0.538 local terms energy: -241.032737 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -614.533929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533929 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -171.164 Base-Backbone interact. energy: -1.937 local terms energy: -210.709077 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -45.465 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -505.083895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083895 (E_RNA) where: Base-Base interactions energy: -309.558 where: short stacking energy: -140.099 Base-Backbone interact. energy: 2.535 local terms energy: -198.060762 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -33.924 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -233.953419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.953419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.953419 (E_RNA) where: Base-Base interactions energy: -94.856 where: short stacking energy: -82.394 Base-Backbone interact. energy: 2.808 local terms energy: -141.905394 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: 2.714 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -214.347053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.347053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347053 (E_RNA) where: Base-Base interactions energy: -73.781 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.454 local terms energy: -140.111327 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -912.278354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.278354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.278354 (E_RNA) where: Base-Base interactions energy: -608.986 where: short stacking energy: -270.738 Base-Backbone interact. energy: -1.302 local terms energy: -301.990301 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -86.735 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -870.449838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.449838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.449838 (E_RNA) where: Base-Base interactions energy: -620.630 where: short stacking energy: -244.446 Base-Backbone interact. energy: -0.831 local terms energy: -248.988427 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -851.098701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.098701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.098701 (E_RNA) where: Base-Base interactions energy: -590.589 where: short stacking energy: -269.313 Base-Backbone interact. energy: -2.227 local terms energy: -258.282923 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -75.575 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -800.958028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.958028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.958028 (E_RNA) where: Base-Base interactions energy: -539.401 where: short stacking energy: -232.332 Base-Backbone interact. energy: 1.028 local terms energy: -262.584892 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -36.385 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -705.459351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.459351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.459351 (E_RNA) where: Base-Base interactions energy: -465.347 where: short stacking energy: -186.421 Base-Backbone interact. energy: -0.894 local terms energy: -239.218428 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -25.424 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -716.090853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.090853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.090853 (E_RNA) where: Base-Base interactions energy: -505.095 where: short stacking energy: -212.022 Base-Backbone interact. energy: -0.614 local terms energy: -210.381496 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -63.357 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -596.483903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483903 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.513 local terms energy: -201.481339 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -36.818 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -511.190694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.190694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190694 (E_RNA) where: Base-Base interactions energy: -315.331 where: short stacking energy: -165.674 Base-Backbone interact. energy: 1.471 local terms energy: -197.330790 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -26.114 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -268.435334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.435334 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -88.770 Base-Backbone interact. energy: -1.071 local terms energy: -156.050872 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -5.858 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -216.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.411717 (E_RNA) where: Base-Base interactions energy: -83.503 where: short stacking energy: -64.423 Base-Backbone interact. energy: 1.263 local terms energy: -134.171430 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 10.087 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -901.199001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.199001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.199001 (E_RNA) where: Base-Base interactions energy: -620.341 where: short stacking energy: -280.306 Base-Backbone interact. energy: 3.012 local terms energy: -283.870287 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -85.405 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -870.198995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.198995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.198995 (E_RNA) where: Base-Base interactions energy: -628.441 where: short stacking energy: -255.495 Base-Backbone interact. energy: -1.181 local terms energy: -240.576711 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -825.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.037874 (E_RNA) where: Base-Base interactions energy: -564.368 where: short stacking energy: -259.202 Base-Backbone interact. energy: -0.715 local terms energy: -259.954202 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -77.431 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -812.148102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.148102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.148102 (E_RNA) where: Base-Base interactions energy: -543.701 where: short stacking energy: -227.512 Base-Backbone interact. energy: 0.141 local terms energy: -268.588175 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -74.807 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -737.748337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.748337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.748337 (E_RNA) where: Base-Base interactions energy: -494.147 where: short stacking energy: -225.653 Base-Backbone interact. energy: -1.007 local terms energy: -242.594455 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -624.319578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319578 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -185.600 Base-Backbone interact. energy: 0.733 local terms energy: -241.063718 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -53.210 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: 327 Temperature: 1.200000 Total energy: -690.913748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.913748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.913748 (E_RNA) where: Base-Base interactions energy: -473.960 where: short stacking energy: -211.436 Base-Backbone interact. energy: 2.593 local terms energy: -219.546648 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -65.759 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -500.109131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.109131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.109131 (E_RNA) where: Base-Base interactions energy: -307.229 where: short stacking energy: -149.106 Base-Backbone interact. energy: -3.340 local terms energy: -189.540073 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -28.002 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -243.380302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.380302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.380302 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.907 local terms energy: -145.732728 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -248.438201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.438201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.438201 (E_RNA) where: Base-Base interactions energy: -80.576 where: short stacking energy: -71.888 Base-Backbone interact. energy: 0.921 local terms energy: -168.782823 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -12.052 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -884.666940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.666940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.666940 (E_RNA) where: Base-Base interactions energy: -615.504 where: short stacking energy: -254.760 Base-Backbone interact. energy: -1.725 local terms energy: -267.438562 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -66.258 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -907.331805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.331805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.331805 (E_RNA) where: Base-Base interactions energy: -621.237 where: short stacking energy: -265.922 Base-Backbone interact. energy: -1.929 local terms energy: -284.165465 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -85.084 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -818.384421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.384421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.384421 (E_RNA) where: Base-Base interactions energy: -538.889 where: short stacking energy: -247.040 Base-Backbone interact. energy: -1.915 local terms energy: -277.580986 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -809.267066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.267066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.267066 (E_RNA) where: Base-Base interactions energy: -574.721 where: short stacking energy: -241.245 Base-Backbone interact. energy: -1.268 local terms energy: -233.278403 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -72.713 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -736.487784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.487784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.487784 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -218.544 Base-Backbone interact. energy: -0.914 local terms energy: -234.033857 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -62.468 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -623.775236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.775236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775236 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -174.067 Base-Backbone interact. energy: 1.772 local terms energy: -214.330306 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -719.416910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.416910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.416910 (E_RNA) where: Base-Base interactions energy: -484.277 where: short stacking energy: -188.166 Base-Backbone interact. energy: -2.469 local terms energy: -232.671390 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -62.593 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -473.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.316686 (E_RNA) where: Base-Base interactions energy: -296.552 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.678 local terms energy: -176.086767 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -30.585 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -262.839354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.839354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.839354 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.223 local terms energy: -152.398597 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -5.944 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -214.207483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.207483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.207483 (E_RNA) where: Base-Base interactions energy: -74.961 where: short stacking energy: -71.452 Base-Backbone interact. energy: -1.017 local terms energy: -138.229646 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: 1.416 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -893.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.478160 (E_RNA) where: Base-Base interactions energy: -630.820 where: short stacking energy: -267.975 Base-Backbone interact. energy: -1.082 local terms energy: -261.576669 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -912.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.910436 (E_RNA) where: Base-Base interactions energy: -622.083 where: short stacking energy: -279.313 Base-Backbone interact. energy: -1.458 local terms energy: -289.369309 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -83.713 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -821.498066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.498066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.498066 (E_RNA) where: Base-Base interactions energy: -567.384 where: short stacking energy: -243.655 Base-Backbone interact. energy: 5.150 local terms energy: -259.264192 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -67.798 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -814.141527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.141527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.141527 (E_RNA) where: Base-Base interactions energy: -564.502 where: short stacking energy: -230.187 Base-Backbone interact. energy: 1.302 local terms energy: -250.941746 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -70.171 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -732.331781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.331781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.331781 (E_RNA) where: Base-Base interactions energy: -502.448 where: short stacking energy: -224.312 Base-Backbone interact. energy: -0.163 local terms energy: -229.721038 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -679.046481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.046481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.046481 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -201.091 Base-Backbone interact. energy: -0.898 local terms energy: -228.002718 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -61.359 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -628.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795806 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -194.508 Base-Backbone interact. energy: 1.161 local terms energy: -189.261336 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -46.548 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: 329 Temperature: 1.250000 Total energy: -485.567524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.567524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.567524 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -163.366 Base-Backbone interact. energy: 0.124 local terms energy: -173.751509 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -26.235 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -226.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.280306 (E_RNA) where: Base-Base interactions energy: -99.627 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.863 local terms energy: -125.791184 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -4.516 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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -255.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.490400 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -74.083 Base-Backbone interact. energy: 1.869 local terms energy: -141.193690 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: 7.242 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -926.535369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.535369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.535369 (E_RNA) where: Base-Base interactions energy: -649.674 where: short stacking energy: -267.759 Base-Backbone interact. energy: -0.481 local terms energy: -276.380062 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -84.276 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -885.629418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.629418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.629418 (E_RNA) where: Base-Base interactions energy: -614.864 where: short stacking energy: -268.331 Base-Backbone interact. energy: -1.388 local terms energy: -269.377296 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -75.422 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: 330 Temperature: 1.000000 Total energy: -814.003480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.003480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.003480 (E_RNA) where: Base-Base interactions energy: -552.850 where: short stacking energy: -234.827 Base-Backbone interact. energy: -0.902 local terms energy: -260.251730 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -64.485 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: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -826.661627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.661627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.661627 (E_RNA) where: Base-Base interactions energy: -568.981 where: short stacking energy: -241.104 Base-Backbone interact. energy: -2.253 local terms energy: -255.426930 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -68.573 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -715.485734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.485734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.485734 (E_RNA) where: Base-Base interactions energy: -469.502 where: short stacking energy: -207.776 Base-Backbone interact. energy: -0.427 local terms energy: -245.557565 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -60.521 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: 330 Temperature: 1.150000 Total energy: -689.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.093520 (E_RNA) where: Base-Base interactions energy: -459.202 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.887 local terms energy: -229.004699 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -51.242 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -626.061191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.061191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061191 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.901 local terms energy: -219.449148 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -49.160 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -490.558785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558785 (E_RNA) where: Base-Base interactions energy: -308.869 where: short stacking energy: -146.621 Base-Backbone interact. energy: 2.171 local terms energy: -183.860056 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -28.617 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -268.817254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.817254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.817254 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -69.751 Base-Backbone interact. energy: 0.047 local terms energy: -156.975933 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -258.391660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.391660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391660 (E_RNA) where: Base-Base interactions energy: -116.645 where: short stacking energy: -87.373 Base-Backbone interact. energy: -1.320 local terms energy: -140.426408 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -914.160863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.160863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.160863 (E_RNA) where: Base-Base interactions energy: -625.466 where: short stacking energy: -288.876 Base-Backbone interact. energy: -1.475 local terms energy: -287.219999 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -81.383 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -866.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.100451 (E_RNA) where: Base-Base interactions energy: -592.168 where: short stacking energy: -247.504 Base-Backbone interact. energy: -0.958 local terms energy: -272.974179 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -68.788 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: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -833.375218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.375218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.375218 (E_RNA) where: Base-Base interactions energy: -565.819 where: short stacking energy: -247.469 Base-Backbone interact. energy: 0.158 local terms energy: -267.714281 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -826.000915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.000915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.000915 (E_RNA) where: Base-Base interactions energy: -590.565 where: short stacking energy: -242.131 Base-Backbone interact. energy: -0.071 local terms energy: -235.364691 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -64.674 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -769.720539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.720539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.720539 (E_RNA) where: Base-Base interactions energy: -521.354 where: short stacking energy: -241.457 Base-Backbone interact. energy: -0.813 local terms energy: -247.554040 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -726.047522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.047522 (E_RNA) where: Base-Base interactions energy: -493.001 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.877 local terms energy: -232.170014 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -68.079 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -586.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496601 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.960 local terms energy: -201.719797 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -35.141 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -491.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.579896 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.359 local terms energy: -169.756439 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -284.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.471529 (E_RNA) where: Base-Base interactions energy: -144.274 where: short stacking energy: -92.709 Base-Backbone interact. energy: 0.902 local terms energy: -141.099719 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -214.742156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.742156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.742156 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -55.298 Base-Backbone interact. energy: -1.550 local terms energy: -148.168191 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: 11.872 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -915.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.733456 (E_RNA) where: Base-Base interactions energy: -623.398 where: short stacking energy: -265.623 Base-Backbone interact. energy: -3.796 local terms energy: -288.538617 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -86.644 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -868.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.774271 (E_RNA) where: Base-Base interactions energy: -599.582 where: short stacking energy: -244.181 Base-Backbone interact. energy: -0.926 local terms energy: -268.266431 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -67.139 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -858.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.266147 (E_RNA) where: Base-Base interactions energy: -604.133 where: short stacking energy: -247.451 Base-Backbone interact. energy: 0.820 local terms energy: -254.953183 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -817.698734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.698734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.698734 (E_RNA) where: Base-Base interactions energy: -557.208 where: short stacking energy: -239.678 Base-Backbone interact. energy: -1.730 local terms energy: -258.761275 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -37.094 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -778.515274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.515274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.515274 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -229.547 Base-Backbone interact. energy: 0.890 local terms energy: -240.864029 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -65.759 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -711.507717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.507717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.507717 (E_RNA) where: Base-Base interactions energy: -469.009 where: short stacking energy: -200.405 Base-Backbone interact. energy: -0.277 local terms energy: -242.221485 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -625.738790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.738790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.738790 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -170.603 Base-Backbone interact. energy: -1.132 local terms energy: -205.136725 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.881 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -498.595998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.595998 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -152.539 Base-Backbone interact. energy: 0.044 local terms energy: -191.899983 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -31.918 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -236.324247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.324247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.324247 (E_RNA) where: Base-Base interactions energy: -80.014 where: short stacking energy: -64.992 Base-Backbone interact. energy: 1.888 local terms energy: -158.197935 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -2.047 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -271.292137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.292137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.292137 (E_RNA) where: Base-Base interactions energy: -127.791 where: short stacking energy: -89.807 Base-Backbone interact. energy: -1.846 local terms energy: -141.654291 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -19.947 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -906.929676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.929676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.929676 (E_RNA) where: Base-Base interactions energy: -612.788 where: short stacking energy: -262.788 Base-Backbone interact. energy: -1.710 local terms energy: -292.430784 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -83.353 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -890.471804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.471804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.471804 (E_RNA) where: Base-Base interactions energy: -617.415 where: short stacking energy: -274.537 Base-Backbone interact. energy: -0.903 local terms energy: -272.154393 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -871.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.834003 (E_RNA) where: Base-Base interactions energy: -605.069 where: short stacking energy: -243.893 Base-Backbone interact. energy: 0.704 local terms energy: -267.468793 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -72.508 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -763.940116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.940116 (E_RNA) where: Base-Base interactions energy: -523.475 where: short stacking energy: -211.496 Base-Backbone interact. energy: -1.305 local terms energy: -239.160119 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -64.646 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -789.747666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.747666 (E_RNA) where: Base-Base interactions energy: -546.294 where: short stacking energy: -237.210 Base-Backbone interact. energy: -0.664 local terms energy: -242.789775 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -69.405 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -704.699292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.699292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.699292 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -211.382 Base-Backbone interact. energy: -3.025 local terms energy: -215.981580 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -25.800 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -592.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101083 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -166.454 Base-Backbone interact. energy: -1.301 local terms energy: -212.122824 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -44.904 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -451.424189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.424189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.424189 (E_RNA) where: Base-Base interactions energy: -274.645 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.555 local terms energy: -176.224139 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -27.215 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -226.388892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.388892 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.699 local terms energy: -155.560506 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: 8.006 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -245.010949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.010949 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -47.805 Base-Backbone interact. energy: -1.174 local terms energy: -143.422754 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: 7.436 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -907.806646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.806646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.806646 (E_RNA) where: Base-Base interactions energy: -618.910 where: short stacking energy: -285.655 Base-Backbone interact. energy: -0.865 local terms energy: -288.031291 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -82.007 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -870.783655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.783655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.783655 (E_RNA) where: Base-Base interactions energy: -616.942 where: short stacking energy: -247.600 Base-Backbone interact. energy: -3.236 local terms energy: -250.605180 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -76.003 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -857.344382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.344382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.344382 (E_RNA) where: Base-Base interactions energy: -598.279 where: short stacking energy: -241.689 Base-Backbone interact. energy: -2.137 local terms energy: -256.928615 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -65.642 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -770.222028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.222028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.222028 (E_RNA) where: Base-Base interactions energy: -510.975 where: short stacking energy: -240.208 Base-Backbone interact. energy: -0.400 local terms energy: -258.847678 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -776.224492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.224492 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -236.721 Base-Backbone interact. energy: -1.241 local terms energy: -251.791353 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -62.742 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -741.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.890840 (E_RNA) where: Base-Base interactions energy: -501.330 where: short stacking energy: -202.220 Base-Backbone interact. energy: -0.371 local terms energy: -240.189643 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -604.156275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156275 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -188.399 Base-Backbone interact. energy: -0.241 local terms energy: -189.989999 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.354 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -448.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.645843 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -135.544 Base-Backbone interact. energy: -1.303 local terms energy: -180.705924 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -23.920 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -238.150374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.150374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.150374 (E_RNA) where: Base-Base interactions energy: -86.674 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.751 local terms energy: -150.725672 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: 8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -217.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118155 (E_RNA) where: Base-Base interactions energy: -99.772 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.412 local terms energy: -116.933814 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: 22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -910.409799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.409799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.409799 (E_RNA) where: Base-Base interactions energy: -629.098 where: short stacking energy: -277.754 Base-Backbone interact. energy: 0.487 local terms energy: -281.799027 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -81.880 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -879.298804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.298804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.298804 (E_RNA) where: Base-Base interactions energy: -620.628 where: short stacking energy: -255.293 Base-Backbone interact. energy: -0.002 local terms energy: -258.668862 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -73.667 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -854.373155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.373155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.373155 (E_RNA) where: Base-Base interactions energy: -604.187 where: short stacking energy: -248.442 Base-Backbone interact. energy: -0.661 local terms energy: -249.524942 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -74.490 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -793.043987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.043987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.043987 (E_RNA) where: Base-Base interactions energy: -550.296 where: short stacking energy: -234.958 Base-Backbone interact. energy: 1.457 local terms energy: -244.204623 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -751.026241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.026241 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -216.675 Base-Backbone interact. energy: -0.450 local terms energy: -239.402542 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -61.262 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -725.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.470572 (E_RNA) where: Base-Base interactions energy: -486.875 where: short stacking energy: -208.814 Base-Backbone interact. energy: -0.103 local terms energy: -238.491795 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -65.618 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -654.470237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.470237 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -179.864 Base-Backbone interact. energy: 0.709 local terms energy: -200.360682 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -45.361 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -463.072908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.072908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.072908 (E_RNA) where: Base-Base interactions energy: -270.628 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.708 local terms energy: -191.736920 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -22.132 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -227.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.400452 (E_RNA) where: Base-Base interactions energy: -91.852 where: short stacking energy: -81.963 Base-Backbone interact. energy: 9.241 local terms energy: -144.789137 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: 1.886 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -222.789981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789981 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -46.707 Base-Backbone interact. energy: -0.270 local terms energy: -153.674162 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: 5.008 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -914.897320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.897320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.897320 (E_RNA) where: Base-Base interactions energy: -630.937 where: short stacking energy: -282.159 Base-Backbone interact. energy: -0.988 local terms energy: -282.973093 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -79.259 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -895.348037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.348037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.348037 (E_RNA) where: Base-Base interactions energy: -630.413 where: short stacking energy: -256.497 Base-Backbone interact. energy: -2.633 local terms energy: -262.302557 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -868.207262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.207262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.207262 (E_RNA) where: Base-Base interactions energy: -585.501 where: short stacking energy: -254.409 Base-Backbone interact. energy: -1.193 local terms energy: -281.513550 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -76.020 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -793.904999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.904999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.904999 (E_RNA) where: Base-Base interactions energy: -531.212 where: short stacking energy: -241.250 Base-Backbone interact. energy: 1.836 local terms energy: -264.529859 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -68.881 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -777.237996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.237996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.237996 (E_RNA) where: Base-Base interactions energy: -523.250 where: short stacking energy: -231.663 Base-Backbone interact. energy: -0.355 local terms energy: -253.633441 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -74.306 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -708.231070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.231070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.231070 (E_RNA) where: Base-Base interactions energy: -491.587 where: short stacking energy: -203.714 Base-Backbone interact. energy: -0.381 local terms energy: -216.263371 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -61.720 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -676.422118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.422118 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -187.883 Base-Backbone interact. energy: -1.053 local terms energy: -236.736373 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -57.528 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -465.199321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.199321 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -127.936 Base-Backbone interact. energy: 1.616 local terms energy: -189.809644 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -22.221 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -257.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.570865 (E_RNA) where: Base-Base interactions energy: -111.576 where: short stacking energy: -67.688 Base-Backbone interact. energy: 1.252 local terms energy: -147.246546 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: 2.051 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -216.986617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.986617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.986617 (E_RNA) where: Base-Base interactions energy: -58.897 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.018 local terms energy: -158.071988 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -904.865960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.865960 (E_RNA) where: Base-Base interactions energy: -632.148 where: short stacking energy: -286.982 Base-Backbone interact. energy: -1.944 local terms energy: -270.773754 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -83.940 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -876.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.473552 (E_RNA) where: Base-Base interactions energy: -603.595 where: short stacking energy: -243.377 Base-Backbone interact. energy: -1.263 local terms energy: -271.615571 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -830.488603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.488603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.488603 (E_RNA) where: Base-Base interactions energy: -573.694 where: short stacking energy: -240.274 Base-Backbone interact. energy: -1.124 local terms energy: -255.670474 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -68.858 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -780.259041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.259041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.259041 (E_RNA) where: Base-Base interactions energy: -539.154 where: short stacking energy: -214.111 Base-Backbone interact. energy: -0.136 local terms energy: -240.969514 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -772.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.227599 (E_RNA) where: Base-Base interactions energy: -521.556 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.606 local terms energy: -250.065676 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -66.001 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -733.650189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.650189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.650189 (E_RNA) where: Base-Base interactions energy: -490.719 where: short stacking energy: -211.479 Base-Backbone interact. energy: 0.183 local terms energy: -243.113679 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -55.134 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -656.799869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.799869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.799869 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -175.886 Base-Backbone interact. energy: -1.501 local terms energy: -212.696208 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -42.346 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -458.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663857 (E_RNA) where: Base-Base interactions energy: -261.045 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.627 local terms energy: -196.991659 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -244.901304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.901304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.901304 (E_RNA) where: Base-Base interactions energy: -99.556 where: short stacking energy: -73.097 Base-Backbone interact. energy: -1.317 local terms energy: -144.028971 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 1.194 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -225.936926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.936926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.936926 (E_RNA) where: Base-Base interactions energy: -92.552 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.552 local terms energy: -132.833250 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: 7.244 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -914.047774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.047774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.047774 (E_RNA) where: Base-Base interactions energy: -626.863 where: short stacking energy: -262.399 Base-Backbone interact. energy: -1.001 local terms energy: -286.183559 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -82.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -869.884498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.884498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.884498 (E_RNA) where: Base-Base interactions energy: -597.582 where: short stacking energy: -246.845 Base-Backbone interact. energy: -2.155 local terms energy: -270.147587 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -70.953 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -834.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.450500 (E_RNA) where: Base-Base interactions energy: -582.533 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.846 local terms energy: -251.071691 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -76.968 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: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -762.205664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.205664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.205664 (E_RNA) where: Base-Base interactions energy: -520.182 where: short stacking energy: -208.619 Base-Backbone interact. energy: -2.309 local terms energy: -239.714753 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -62.429 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -761.106579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.106579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.106579 (E_RNA) where: Base-Base interactions energy: -494.753 where: short stacking energy: -226.127 Base-Backbone interact. energy: 2.115 local terms energy: -268.468353 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -67.859 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -737.716788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.716788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.716788 (E_RNA) where: Base-Base interactions energy: -490.283 where: short stacking energy: -220.555 Base-Backbone interact. energy: -0.558 local terms energy: -246.875629 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -30.884 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -627.832234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.832234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.832234 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -167.253 Base-Backbone interact. energy: -1.125 local terms energy: -202.330444 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -44.502 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -444.938848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.938848 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -137.460 Base-Backbone interact. energy: -1.334 local terms energy: -193.401815 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -25.351 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -276.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.910976 (E_RNA) where: Base-Base interactions energy: -99.079 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.200 local terms energy: -177.631656 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -230.182542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.182542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.182542 (E_RNA) where: Base-Base interactions energy: -85.770 where: short stacking energy: -58.640 Base-Backbone interact. energy: -3.341 local terms energy: -141.071641 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -903.434095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.434095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.434095 (E_RNA) where: Base-Base interactions energy: -603.398 where: short stacking energy: -265.135 Base-Backbone interact. energy: -1.735 local terms energy: -298.301893 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -874.663758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.663758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.663758 (E_RNA) where: Base-Base interactions energy: -611.350 where: short stacking energy: -263.192 Base-Backbone interact. energy: -2.907 local terms energy: -260.406038 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -78.151 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -853.658412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.658412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.658412 (E_RNA) where: Base-Base interactions energy: -600.994 where: short stacking energy: -247.901 Base-Backbone interact. energy: -1.398 local terms energy: -251.266214 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -67.795 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -782.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.800277 (E_RNA) where: Base-Base interactions energy: -538.247 where: short stacking energy: -221.970 Base-Backbone interact. energy: 0.324 local terms energy: -244.877531 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -60.684 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -738.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.407493 (E_RNA) where: Base-Base interactions energy: -512.314 where: short stacking energy: -219.856 Base-Backbone interact. energy: -1.227 local terms energy: -224.865935 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -60.906 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -738.200844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.200844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.200844 (E_RNA) where: Base-Base interactions energy: -497.296 where: short stacking energy: -210.714 Base-Backbone interact. energy: -1.480 local terms energy: -239.425691 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -65.031 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -678.183548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183548 (E_RNA) where: Base-Base interactions energy: -470.635 where: short stacking energy: -189.718 Base-Backbone interact. energy: -0.448 local terms energy: -207.100579 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -415.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.174075 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -122.054 Base-Backbone interact. energy: 1.692 local terms energy: -169.895970 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -22.127 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -245.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.398617 (E_RNA) where: Base-Base interactions energy: -78.033 where: short stacking energy: -64.706 Base-Backbone interact. energy: 0.025 local terms energy: -167.391121 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -3.746 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -299.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.703361 (E_RNA) where: Base-Base interactions energy: -142.773 where: short stacking energy: -88.885 Base-Backbone interact. energy: 4.871 local terms energy: -161.801208 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -2.510 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: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -901.802358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.802358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.802358 (E_RNA) where: Base-Base interactions energy: -625.124 where: short stacking energy: -273.638 Base-Backbone interact. energy: -1.435 local terms energy: -275.243401 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -81.163 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: 340 Temperature: 0.950000 Total energy: -872.282653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.282653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.282653 (E_RNA) where: Base-Base interactions energy: -585.113 where: short stacking energy: -254.281 Base-Backbone interact. energy: 0.296 local terms energy: -287.466225 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -49.927 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -849.113039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.113039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.113039 (E_RNA) where: Base-Base interactions energy: -600.113 where: short stacking energy: -237.435 Base-Backbone interact. energy: 0.507 local terms energy: -249.507933 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -34.868 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -792.707782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707782 (E_RNA) where: Base-Base interactions energy: -551.082 where: short stacking energy: -214.862 Base-Backbone interact. energy: 2.791 local terms energy: -244.416509 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -64.434 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -754.745706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.745706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.745706 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -222.139 Base-Backbone interact. energy: -2.474 local terms energy: -237.365606 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -65.031 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -735.085959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085959 (E_RNA) where: Base-Base interactions energy: -485.302 where: short stacking energy: -212.091 Base-Backbone interact. energy: 0.006 local terms energy: -249.789987 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -38.579 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -678.237583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.237583 (E_RNA) where: Base-Base interactions energy: -458.638 where: short stacking energy: -187.469 Base-Backbone interact. energy: -1.680 local terms energy: -217.919829 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -46.693 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -398.286157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286157 (E_RNA) where: Base-Base interactions energy: -224.977 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.457 local terms energy: -172.852121 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -14.999 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -249.483727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.483727 (E_RNA) where: Base-Base interactions energy: -96.993 where: short stacking energy: -68.562 Base-Backbone interact. energy: 3.160 local terms energy: -155.651381 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: 4.066 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -283.137117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.137117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.137117 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -76.921 Base-Backbone interact. energy: 6.403 local terms energy: -159.331243 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -905.768481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.768481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.768481 (E_RNA) where: Base-Base interactions energy: -628.489 where: short stacking energy: -264.146 Base-Backbone interact. energy: -0.817 local terms energy: -276.462361 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -84.522 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: 341 Temperature: 0.950000 Total energy: -881.737605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.737605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.737605 (E_RNA) where: Base-Base interactions energy: -603.621 where: short stacking energy: -259.330 Base-Backbone interact. energy: -1.312 local terms energy: -276.804810 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -867.721704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.721704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.721704 (E_RNA) where: Base-Base interactions energy: -593.318 where: short stacking energy: -243.871 Base-Backbone interact. energy: -0.128 local terms energy: -274.275757 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -69.324 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -792.463540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.463540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.463540 (E_RNA) where: Base-Base interactions energy: -537.106 where: short stacking energy: -242.216 Base-Backbone interact. energy: -0.519 local terms energy: -254.839103 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -742.229835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.229835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.229835 (E_RNA) where: Base-Base interactions energy: -506.801 where: short stacking energy: -218.353 Base-Backbone interact. energy: -1.275 local terms energy: -234.153901 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -67.566 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -689.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.597910 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -204.510 Base-Backbone interact. energy: -2.168 local terms energy: -210.294001 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -48.276 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -712.247111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.247111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.247111 (E_RNA) where: Base-Base interactions energy: -483.293 where: short stacking energy: -196.023 Base-Backbone interact. energy: -1.311 local terms energy: -227.642723 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -61.149 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -411.362349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.362349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.362349 (E_RNA) where: Base-Base interactions energy: -237.197 where: short stacking energy: -125.514 Base-Backbone interact. energy: 0.169 local terms energy: -174.335086 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -16.580 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -231.006297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.006297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006297 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -65.686 Base-Backbone interact. energy: -1.551 local terms energy: -158.391349 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -248.112644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.112644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.112644 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -56.694 Base-Backbone interact. energy: -2.295 local terms energy: -126.663245 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: 15.194 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -880.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.134096 (E_RNA) where: Base-Base interactions energy: -606.989 where: short stacking energy: -257.375 Base-Backbone interact. energy: -1.694 local terms energy: -271.450462 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -875.972345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.972345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.972345 (E_RNA) where: Base-Base interactions energy: -617.111 where: short stacking energy: -264.511 Base-Backbone interact. energy: -1.364 local terms energy: -257.496897 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -879.560089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.560089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.560089 (E_RNA) where: Base-Base interactions energy: -610.527 where: short stacking energy: -257.721 Base-Backbone interact. energy: -1.439 local terms energy: -267.594256 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -809.753735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.753735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.753735 (E_RNA) where: Base-Base interactions energy: -541.920 where: short stacking energy: -239.521 Base-Backbone interact. energy: -0.954 local terms energy: -266.880060 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -41.485 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -756.802850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.802850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.802850 (E_RNA) where: Base-Base interactions energy: -521.891 where: short stacking energy: -209.643 Base-Backbone interact. energy: -0.152 local terms energy: -234.760411 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -65.302 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -739.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.822167 (E_RNA) where: Base-Base interactions energy: -508.819 where: short stacking energy: -206.145 Base-Backbone interact. energy: 3.548 local terms energy: -234.550821 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -61.038 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -702.079286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.079286 (E_RNA) where: Base-Base interactions energy: -483.451 where: short stacking energy: -210.166 Base-Backbone interact. energy: -1.269 local terms energy: -217.359186 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -61.948 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -461.926509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.926509 (E_RNA) where: Base-Base interactions energy: -286.176 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.285 local terms energy: -175.465044 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -25.363 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -230.931604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.931604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931604 (E_RNA) where: Base-Base interactions energy: -78.737 where: short stacking energy: -70.195 Base-Backbone interact. energy: 1.041 local terms energy: -153.236014 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 0.329 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -236.264821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264821 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -57.586 Base-Backbone interact. energy: -2.022 local terms energy: -139.361817 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -1.879 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: 343 Temperature: 0.900000 Total energy: -896.959983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.959983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.959983 (E_RNA) where: Base-Base interactions energy: -613.238 where: short stacking energy: -256.954 Base-Backbone interact. energy: -1.407 local terms energy: -282.315265 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -78.981 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -896.395711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.395711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.395711 (E_RNA) where: Base-Base interactions energy: -619.819 where: short stacking energy: -258.940 Base-Backbone interact. energy: -1.001 local terms energy: -275.575348 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -73.816 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -854.992555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.992555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.992555 (E_RNA) where: Base-Base interactions energy: -593.930 where: short stacking energy: -261.809 Base-Backbone interact. energy: 0.825 local terms energy: -261.887701 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -83.231 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -836.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.902194 (E_RNA) where: Base-Base interactions energy: -571.353 where: short stacking energy: -237.387 Base-Backbone interact. energy: -0.614 local terms energy: -264.935373 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -760.832107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.832107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.832107 (E_RNA) where: Base-Base interactions energy: -523.486 where: short stacking energy: -227.081 Base-Backbone interact. energy: 2.239 local terms energy: -239.584569 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -700.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.316782 (E_RNA) where: Base-Base interactions energy: -481.312 where: short stacking energy: -198.180 Base-Backbone interact. energy: -0.438 local terms energy: -218.567581 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -50.965 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: 343 Temperature: 1.200000 Total energy: -690.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.501453 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -210.683 Base-Backbone interact. energy: 0.610 local terms energy: -241.582446 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -69.610 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -413.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.889695 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.793 local terms energy: -170.819902 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -21.434 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -232.952671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952671 (E_RNA) where: Base-Base interactions energy: -89.674 where: short stacking energy: -76.527 Base-Backbone interact. energy: -0.620 local terms energy: -142.658732 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -221.919287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.919287 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -68.497 Base-Backbone interact. energy: 1.845 local terms energy: -143.319569 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: 7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -900.881159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.881159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.881159 (E_RNA) where: Base-Base interactions energy: -625.610 where: short stacking energy: -255.138 Base-Backbone interact. energy: -1.025 local terms energy: -274.245610 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -70.893 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -879.254857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.254857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.254857 (E_RNA) where: Base-Base interactions energy: -601.682 where: short stacking energy: -254.548 Base-Backbone interact. energy: -0.999 local terms energy: -276.573811 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -78.683 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -880.400961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.400961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.400961 (E_RNA) where: Base-Base interactions energy: -612.956 where: short stacking energy: -268.884 Base-Backbone interact. energy: -0.573 local terms energy: -266.872015 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -81.501 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -815.350115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.350115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.350115 (E_RNA) where: Base-Base interactions energy: -564.911 where: short stacking energy: -240.514 Base-Backbone interact. energy: -1.666 local terms energy: -248.773028 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -24.853 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -751.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.578207 (E_RNA) where: Base-Base interactions energy: -509.720 where: short stacking energy: -221.338 Base-Backbone interact. energy: -1.373 local terms energy: -240.485658 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -66.386 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -688.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.893393 (E_RNA) where: Base-Base interactions energy: -457.483 where: short stacking energy: -204.429 Base-Backbone interact. energy: -0.949 local terms energy: -230.461462 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -51.853 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -651.863694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.863694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.863694 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -167.443 Base-Backbone interact. energy: -1.052 local terms energy: -205.625265 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -48.008 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -398.910983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.910983 (E_RNA) where: Base-Base interactions energy: -245.821 where: short stacking energy: -116.997 Base-Backbone interact. energy: 1.707 local terms energy: -154.797232 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -237.487925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.487925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.487925 (E_RNA) where: Base-Base interactions energy: -90.390 where: short stacking energy: -71.979 Base-Backbone interact. energy: -0.535 local terms energy: -146.562431 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -218.383738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.383738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.383738 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -60.830 Base-Backbone interact. energy: 0.083 local terms energy: -145.047715 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: 11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -891.047164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.047164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.047164 (E_RNA) where: Base-Base interactions energy: -624.604 where: short stacking energy: -245.778 Base-Backbone interact. energy: -1.900 local terms energy: -264.543516 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -66.118 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -875.783275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.783275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.783275 (E_RNA) where: Base-Base interactions energy: -610.858 where: short stacking energy: -265.043 Base-Backbone interact. energy: 0.660 local terms energy: -265.585123 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -81.540 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -859.077800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.077800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.077800 (E_RNA) where: Base-Base interactions energy: -599.741 where: short stacking energy: -257.689 Base-Backbone interact. energy: -1.545 local terms energy: -257.791268 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -74.735 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -817.399929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.399929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.399929 (E_RNA) where: Base-Base interactions energy: -558.499 where: short stacking energy: -244.459 Base-Backbone interact. energy: -0.600 local terms energy: -258.301742 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -74.387 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -763.285304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.285304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.285304 (E_RNA) where: Base-Base interactions energy: -519.042 where: short stacking energy: -231.187 Base-Backbone interact. energy: -1.456 local terms energy: -242.787132 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -712.572267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.572267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.572267 (E_RNA) where: Base-Base interactions energy: -487.789 where: short stacking energy: -197.426 Base-Backbone interact. energy: -1.147 local terms energy: -223.636130 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -643.709996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709996 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.986 local terms energy: -215.311015 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -409.362240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.362240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.362240 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -110.619 Base-Backbone interact. energy: -1.510 local terms energy: -184.746521 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -19.528 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -233.677525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.677525 (E_RNA) where: Base-Base interactions energy: -71.308 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.885 local terms energy: -161.484439 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -1.655 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -231.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.963229 (E_RNA) where: Base-Base interactions energy: -84.255 where: short stacking energy: -56.066 Base-Backbone interact. energy: 0.966 local terms energy: -148.674211 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -0.676 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -904.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.398867 (E_RNA) where: Base-Base interactions energy: -620.439 where: short stacking energy: -272.614 Base-Backbone interact. energy: -0.830 local terms energy: -283.130682 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -895.381241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.381241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.381241 (E_RNA) where: Base-Base interactions energy: -625.899 where: short stacking energy: -264.126 Base-Backbone interact. energy: -0.905 local terms energy: -268.577954 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -70.198 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -841.154228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.154228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.154228 (E_RNA) where: Base-Base interactions energy: -580.179 where: short stacking energy: -256.890 Base-Backbone interact. energy: -0.580 local terms energy: -260.394885 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -74.847 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -833.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.608902 (E_RNA) where: Base-Base interactions energy: -568.241 where: short stacking energy: -245.299 Base-Backbone interact. energy: -1.056 local terms energy: -264.311832 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -745.272394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.272394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.272394 (E_RNA) where: Base-Base interactions energy: -512.139 where: short stacking energy: -231.627 Base-Backbone interact. energy: -2.119 local terms energy: -231.014159 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -71.389 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -706.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.086154 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -229.035 Base-Backbone interact. energy: -1.128 local terms energy: -210.322334 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -54.082 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -602.505693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505693 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.547 local terms energy: -220.684396 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -43.991 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -401.483857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.483857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.483857 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -101.213 Base-Backbone interact. energy: -2.004 local terms energy: -175.605125 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -9.474 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -246.530566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.530566 (E_RNA) where: Base-Base interactions energy: -97.454 where: short stacking energy: -79.080 Base-Backbone interact. energy: -2.033 local terms energy: -147.044019 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: 6.244 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -209.370122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.370122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.370122 (E_RNA) where: Base-Base interactions energy: -46.409 where: short stacking energy: -27.748 Base-Backbone interact. energy: -2.852 local terms energy: -160.109713 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: 10.679 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -897.447567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.447567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.447567 (E_RNA) where: Base-Base interactions energy: -617.480 where: short stacking energy: -270.692 Base-Backbone interact. energy: -1.041 local terms energy: -278.926681 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -83.764 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -876.892674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.892674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.892674 (E_RNA) where: Base-Base interactions energy: -601.359 where: short stacking energy: -243.519 Base-Backbone interact. energy: -0.360 local terms energy: -275.174151 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -69.699 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -844.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.640426 (E_RNA) where: Base-Base interactions energy: -589.067 where: short stacking energy: -243.675 Base-Backbone interact. energy: 0.556 local terms energy: -256.129402 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -72.064 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -854.989054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.989054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.989054 (E_RNA) where: Base-Base interactions energy: -582.878 where: short stacking energy: -248.808 Base-Backbone interact. energy: -2.443 local terms energy: -269.667838 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -74.779 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -757.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.069494 (E_RNA) where: Base-Base interactions energy: -517.036 where: short stacking energy: -230.194 Base-Backbone interact. energy: 1.789 local terms energy: -241.823299 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -71.021 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -710.051567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.051567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.051567 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -212.756 Base-Backbone interact. energy: 0.365 local terms energy: -225.732344 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -67.572 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -591.096992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096992 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -159.560 Base-Backbone interact. energy: 0.441 local terms energy: -204.929317 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -34.261 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -420.005678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.005678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005678 (E_RNA) where: Base-Base interactions energy: -244.589 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.408 local terms energy: -175.824389 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -14.159 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -261.202609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.202609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.202609 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.570 local terms energy: -160.091845 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -222.652498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.652498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.652498 (E_RNA) where: Base-Base interactions energy: -78.408 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.248 local terms energy: -143.997140 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -1.485 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -889.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.314765 (E_RNA) where: Base-Base interactions energy: -611.995 where: short stacking energy: -263.488 Base-Backbone interact. energy: -1.952 local terms energy: -275.367665 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -77.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -871.159032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.159032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.159032 (E_RNA) where: Base-Base interactions energy: -610.542 where: short stacking energy: -249.521 Base-Backbone interact. energy: 0.033 local terms energy: -260.649760 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -70.691 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -844.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.822279 (E_RNA) where: Base-Base interactions energy: -577.857 where: short stacking energy: -263.926 Base-Backbone interact. energy: 0.145 local terms energy: -267.110460 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -78.468 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -821.199037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.199037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.199037 (E_RNA) where: Base-Base interactions energy: -569.602 where: short stacking energy: -241.907 Base-Backbone interact. energy: 1.844 local terms energy: -253.440568 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -75.336 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -722.110506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.110506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.110506 (E_RNA) where: Base-Base interactions energy: -494.383 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.829 local terms energy: -226.898800 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -59.263 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: 348 Temperature: 1.150000 Total energy: -713.269586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.269586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.269586 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -207.174 Base-Backbone interact. energy: -0.687 local terms energy: -223.592020 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -587.319298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319298 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -174.011 Base-Backbone interact. energy: -1.528 local terms energy: -191.015150 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -25.138 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -439.234559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.234559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.234559 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -125.711 Base-Backbone interact. energy: -1.133 local terms energy: -182.133319 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -275.648671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.648671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.648671 (E_RNA) where: Base-Base interactions energy: -100.954 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.723 local terms energy: -173.971986 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -16.318 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -209.653462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.653462 (E_RNA) where: Base-Base interactions energy: -86.377 where: short stacking energy: -72.139 Base-Backbone interact. energy: 4.307 local terms energy: -127.584159 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -902.341156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.341156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.341156 (E_RNA) where: Base-Base interactions energy: -621.328 where: short stacking energy: -277.430 Base-Backbone interact. energy: -0.283 local terms energy: -280.730086 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -84.805 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -880.970168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.970168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.970168 (E_RNA) where: Base-Base interactions energy: -620.458 where: short stacking energy: -261.038 Base-Backbone interact. energy: -3.144 local terms energy: -257.368251 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -68.701 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -852.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.708446 (E_RNA) where: Base-Base interactions energy: -590.905 where: short stacking energy: -259.021 Base-Backbone interact. energy: -0.963 local terms energy: -260.840447 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -79.129 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -804.009237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.009237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.009237 (E_RNA) where: Base-Base interactions energy: -541.378 where: short stacking energy: -234.548 Base-Backbone interact. energy: -0.902 local terms energy: -261.729183 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -73.613 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -709.830189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.830189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.830189 (E_RNA) where: Base-Base interactions energy: -473.851 where: short stacking energy: -208.066 Base-Backbone interact. energy: -2.268 local terms energy: -233.711310 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -676.548939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.548939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.548939 (E_RNA) where: Base-Base interactions energy: -451.233 where: short stacking energy: -192.240 Base-Backbone interact. energy: 0.213 local terms energy: -225.529417 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -55.003 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -596.441650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441650 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -179.568 Base-Backbone interact. energy: -1.015 local terms energy: -191.637992 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -39.892 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -425.960305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.960305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.960305 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -116.976 Base-Backbone interact. energy: -0.580 local terms energy: -188.421818 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -29.171 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -237.685698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.685698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.685698 (E_RNA) where: Base-Base interactions energy: -98.782 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.199 local terms energy: -138.704850 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -1.648 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -213.911762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911762 (E_RNA) where: Base-Base interactions energy: -75.683 where: short stacking energy: -50.046 Base-Backbone interact. energy: -1.628 local terms energy: -136.600676 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: 4.350 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -907.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.347479 (E_RNA) where: Base-Base interactions energy: -631.996 where: short stacking energy: -268.197 Base-Backbone interact. energy: -1.394 local terms energy: -273.957473 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -891.002005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.002005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.002005 (E_RNA) where: Base-Base interactions energy: -612.481 where: short stacking energy: -274.397 Base-Backbone interact. energy: -0.246 local terms energy: -278.274456 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -85.518 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: 350 Temperature: 1.000000 Total energy: -852.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.035846 (E_RNA) where: Base-Base interactions energy: -588.314 where: short stacking energy: -241.363 Base-Backbone interact. energy: 0.589 local terms energy: -264.310951 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -74.679 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -808.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.505497 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -245.755 Base-Backbone interact. energy: 4.067 local terms energy: -236.990908 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -33.312 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -755.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.466093 (E_RNA) where: Base-Base interactions energy: -513.528 where: short stacking energy: -182.802 Base-Backbone interact. energy: -2.337 local terms energy: -239.601156 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -49.454 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: 350 Temperature: 1.150000 Total energy: -686.095049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.095049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.095049 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.886 local terms energy: -244.961818 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -56.607 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -586.529981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529981 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -160.468 Base-Backbone interact. energy: -1.922 local terms energy: -200.619450 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -35.172 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -413.267358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.267358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.267358 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -133.418 Base-Backbone interact. energy: -0.810 local terms energy: -163.265743 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -243.653447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.653447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.653447 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -92.069 Base-Backbone interact. energy: 1.016 local terms energy: -150.012597 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: 3.715 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -216.519518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.519518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.519518 (E_RNA) where: Base-Base interactions energy: -67.418 where: short stacking energy: -56.250 Base-Backbone interact. energy: -1.054 local terms energy: -148.047473 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: 12.886 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -904.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.286435 (E_RNA) where: Base-Base interactions energy: -631.223 where: short stacking energy: -262.331 Base-Backbone interact. energy: -0.458 local terms energy: -272.605483 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -74.553 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -881.398873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.398873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.398873 (E_RNA) where: Base-Base interactions energy: -609.286 where: short stacking energy: -276.852 Base-Backbone interact. energy: -1.267 local terms energy: -270.846572 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -90.648 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -861.316870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.316870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.316870 (E_RNA) where: Base-Base interactions energy: -587.399 where: short stacking energy: -245.034 Base-Backbone interact. energy: -0.910 local terms energy: -273.007298 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -80.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -812.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.088788 (E_RNA) where: Base-Base interactions energy: -558.614 where: short stacking energy: -232.410 Base-Backbone interact. energy: -0.278 local terms energy: -253.196727 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -70.968 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -735.652296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.652296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.652296 (E_RNA) where: Base-Base interactions energy: -504.606 where: short stacking energy: -217.462 Base-Backbone interact. energy: 1.428 local terms energy: -232.474517 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -58.313 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -693.036061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.036061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.036061 (E_RNA) where: Base-Base interactions energy: -462.887 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.597 local terms energy: -229.552075 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -62.485 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -594.604353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604353 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -161.573 Base-Backbone interact. energy: -1.797 local terms energy: -213.586112 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -39.716 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -407.437448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437448 (E_RNA) where: Base-Base interactions energy: -249.563 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.401 local terms energy: -157.473642 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -10.480 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -236.119728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.119728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.119728 (E_RNA) where: Base-Base interactions energy: -80.090 where: short stacking energy: -63.792 Base-Backbone interact. energy: -1.390 local terms energy: -154.639773 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: 7.624 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -233.924070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.924070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.924070 (E_RNA) where: Base-Base interactions energy: -79.808 where: short stacking energy: -74.739 Base-Backbone interact. energy: -1.404 local terms energy: -152.712095 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -900.975602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.975602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.975602 (E_RNA) where: Base-Base interactions energy: -619.614 where: short stacking energy: -284.933 Base-Backbone interact. energy: -1.150 local terms energy: -280.211480 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -87.236 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -895.792337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.792337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.792337 (E_RNA) where: Base-Base interactions energy: -634.171 where: short stacking energy: -260.907 Base-Backbone interact. energy: -2.043 local terms energy: -259.579069 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -38.691 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -878.310737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.310737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.310737 (E_RNA) where: Base-Base interactions energy: -603.863 where: short stacking energy: -247.817 Base-Backbone interact. energy: -0.651 local terms energy: -273.796794 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -81.723 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -819.160652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.160652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.160652 (E_RNA) where: Base-Base interactions energy: -576.145 where: short stacking energy: -245.096 Base-Backbone interact. energy: -0.875 local terms energy: -242.140228 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -68.163 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -739.931704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.931704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.931704 (E_RNA) where: Base-Base interactions energy: -495.929 where: short stacking energy: -201.137 Base-Backbone interact. energy: -1.661 local terms energy: -242.341274 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -681.869857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.869857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.869857 (E_RNA) where: Base-Base interactions energy: -466.039 where: short stacking energy: -192.232 Base-Backbone interact. energy: -0.061 local terms energy: -215.769275 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -612.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.254796 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -160.852 Base-Backbone interact. energy: 0.176 local terms energy: -226.225909 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -425.887748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.887748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.887748 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.484 local terms energy: -166.547676 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -14.475 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -258.414036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.414036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.414036 (E_RNA) where: Base-Base interactions energy: -85.066 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.911 local terms energy: -172.436850 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -225.860336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.860336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.860336 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -75.483 Base-Backbone interact. energy: 0.476 local terms energy: -140.774529 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -903.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.643133 (E_RNA) where: Base-Base interactions energy: -625.441 where: short stacking energy: -285.989 Base-Backbone interact. energy: -0.278 local terms energy: -277.923979 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -90.612 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -893.298544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.298544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.298544 (E_RNA) where: Base-Base interactions energy: -634.469 where: short stacking energy: -263.738 Base-Backbone interact. energy: -0.743 local terms energy: -258.086591 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -65.943 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -843.869468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.869468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.869468 (E_RNA) where: Base-Base interactions energy: -587.191 where: short stacking energy: -259.982 Base-Backbone interact. energy: 1.405 local terms energy: -258.083666 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -826.570074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.570074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.570074 (E_RNA) where: Base-Base interactions energy: -575.828 where: short stacking energy: -245.873 Base-Backbone interact. energy: -1.204 local terms energy: -249.537941 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -64.963 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -744.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.892920 (E_RNA) where: Base-Base interactions energy: -514.991 where: short stacking energy: -195.270 Base-Backbone interact. energy: -1.598 local terms energy: -228.304527 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -50.453 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -628.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.731626 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -188.590 Base-Backbone interact. energy: 1.369 local terms energy: -219.786901 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -46.189 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -620.175805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.175805 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -184.488 Base-Backbone interact. energy: -1.138 local terms energy: -206.163585 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -410.235097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.235097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.235097 (E_RNA) where: Base-Base interactions energy: -222.961 where: short stacking energy: -113.732 Base-Backbone interact. energy: 0.960 local terms energy: -188.233766 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -22.273 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -240.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.275183 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.841 local terms energy: -174.805105 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -8.974 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -244.136493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.136493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.136493 (E_RNA) where: Base-Base interactions energy: -93.146 where: short stacking energy: -71.759 Base-Backbone interact. energy: 0.230 local terms energy: -151.220984 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -5.857 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -911.194687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.194687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.194687 (E_RNA) where: Base-Base interactions energy: -617.451 where: short stacking energy: -289.595 Base-Backbone interact. energy: -1.261 local terms energy: -292.482825 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -88.687 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -886.399988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.399988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.399988 (E_RNA) where: Base-Base interactions energy: -622.071 where: short stacking energy: -258.740 Base-Backbone interact. energy: -1.733 local terms energy: -262.596591 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -840.841649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.841649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.841649 (E_RNA) where: Base-Base interactions energy: -577.369 where: short stacking energy: -234.334 Base-Backbone interact. energy: -0.664 local terms energy: -262.808752 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -70.289 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -829.540180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.540180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.540180 (E_RNA) where: Base-Base interactions energy: -571.579 where: short stacking energy: -234.681 Base-Backbone interact. energy: 0.232 local terms energy: -258.193526 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -67.581 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -733.018573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.018573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.018573 (E_RNA) where: Base-Base interactions energy: -489.120 where: short stacking energy: -204.587 Base-Backbone interact. energy: -2.231 local terms energy: -241.667583 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -53.230 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -646.622953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622953 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -189.393 Base-Backbone interact. energy: 0.797 local terms energy: -218.695728 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -638.660238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.660238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.660238 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -177.210 Base-Backbone interact. energy: 4.691 local terms energy: -223.404490 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -48.204 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -405.327085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.327085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.327085 (E_RNA) where: Base-Base interactions energy: -214.415 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.951 local terms energy: -189.961424 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -275.945969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945969 (E_RNA) where: Base-Base interactions energy: -114.110 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.284 local terms energy: -161.551896 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -6.888 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -234.651431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.651431 (E_RNA) where: Base-Base interactions energy: -91.579 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.754 local terms energy: -142.318913 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -0.521 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -910.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.349286 (E_RNA) where: Base-Base interactions energy: -627.782 where: short stacking energy: -267.382 Base-Backbone interact. energy: -1.825 local terms energy: -280.742042 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -88.805 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -880.832222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.832222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.832222 (E_RNA) where: Base-Base interactions energy: -599.275 where: short stacking energy: -244.766 Base-Backbone interact. energy: -1.715 local terms energy: -279.841951 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -72.401 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -845.977080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.977080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.977080 (E_RNA) where: Base-Base interactions energy: -574.944 where: short stacking energy: -242.585 Base-Backbone interact. energy: -0.580 local terms energy: -270.452987 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -38.785 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -807.611533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.611533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.611533 (E_RNA) where: Base-Base interactions energy: -573.368 where: short stacking energy: -236.095 Base-Backbone interact. energy: -0.882 local terms energy: -233.361062 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -733.752035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.752035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.752035 (E_RNA) where: Base-Base interactions energy: -523.438 where: short stacking energy: -206.002 Base-Backbone interact. energy: -1.456 local terms energy: -208.858600 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -47.596 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -657.505125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.505125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.505125 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -188.842 Base-Backbone interact. energy: 0.954 local terms energy: -225.799032 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -52.281 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -644.167836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.167836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.167836 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -160.264 Base-Backbone interact. energy: 2.232 local terms energy: -232.094509 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -46.639 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -413.608685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.608685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.608685 (E_RNA) where: Base-Base interactions energy: -236.966 where: short stacking energy: -115.292 Base-Backbone interact. energy: -2.095 local terms energy: -174.547776 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -11.252 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -255.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722943 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.788 local terms energy: -162.663931 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -3.942 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -231.246487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246487 (E_RNA) where: Base-Base interactions energy: -90.809 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.287 local terms energy: -141.725009 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -11.168 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -902.907521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.907521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.907521 (E_RNA) where: Base-Base interactions energy: -623.694 where: short stacking energy: -259.871 Base-Backbone interact. energy: -0.597 local terms energy: -278.616941 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -904.444600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.444600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.444600 (E_RNA) where: Base-Base interactions energy: -617.761 where: short stacking energy: -282.730 Base-Backbone interact. energy: -0.018 local terms energy: -286.664992 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -836.146319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.146319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.146319 (E_RNA) where: Base-Base interactions energy: -574.566 where: short stacking energy: -223.646 Base-Backbone interact. energy: -1.771 local terms energy: -259.810228 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -67.715 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -814.945769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.945769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.945769 (E_RNA) where: Base-Base interactions energy: -554.254 where: short stacking energy: -240.799 Base-Backbone interact. energy: 1.974 local terms energy: -262.665198 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -69.884 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -750.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.509134 (E_RNA) where: Base-Base interactions energy: -506.065 where: short stacking energy: -234.311 Base-Backbone interact. energy: -1.027 local terms energy: -243.416679 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -61.957 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: 356 Temperature: 1.150000 Total energy: -648.440111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.440111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.440111 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.838 local terms energy: -221.036230 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -47.602 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -656.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.806482 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -192.034 Base-Backbone interact. energy: -0.972 local terms energy: -229.021623 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -422.844068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.844068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.844068 (E_RNA) where: Base-Base interactions energy: -225.816 where: short stacking energy: -111.945 Base-Backbone interact. energy: 0.766 local terms energy: -197.794390 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -24.570 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -243.974382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.974382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.974382 (E_RNA) where: Base-Base interactions energy: -110.312 where: short stacking energy: -98.985 Base-Backbone interact. energy: -0.541 local terms energy: -133.121380 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -9.852 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -236.861018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861018 (E_RNA) where: Base-Base interactions energy: -95.366 where: short stacking energy: -69.816 Base-Backbone interact. energy: 5.909 local terms energy: -147.403884 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: 1.249 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -913.538229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.538229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.538229 (E_RNA) where: Base-Base interactions energy: -628.016 where: short stacking energy: -262.561 Base-Backbone interact. energy: -2.232 local terms energy: -283.290769 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -76.388 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -889.438345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.438345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.438345 (E_RNA) where: Base-Base interactions energy: -600.419 where: short stacking energy: -270.106 Base-Backbone interact. energy: -1.393 local terms energy: -287.626303 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -841.928592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.928592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.928592 (E_RNA) where: Base-Base interactions energy: -585.895 where: short stacking energy: -230.970 Base-Backbone interact. energy: -0.366 local terms energy: -255.667510 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -827.865058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.865058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.865058 (E_RNA) where: Base-Base interactions energy: -564.207 where: short stacking energy: -239.915 Base-Backbone interact. energy: -0.594 local terms energy: -263.064622 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -75.918 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -758.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.892765 (E_RNA) where: Base-Base interactions energy: -536.213 where: short stacking energy: -216.512 Base-Backbone interact. energy: -1.633 local terms energy: -221.046910 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -59.977 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -677.839227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.839227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.839227 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -190.287 Base-Backbone interact. energy: 0.995 local terms energy: -231.430745 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -50.738 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -597.314697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314697 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.345 local terms energy: -183.745340 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.338 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -416.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140361 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -129.644 Base-Backbone interact. energy: -1.095 local terms energy: -167.470639 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -254.248847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.248847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.248847 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -80.546 Base-Backbone interact. energy: -1.602 local terms energy: -126.550519 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: 0.610 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -259.022697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.022697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022697 (E_RNA) where: Base-Base interactions energy: -106.373 where: short stacking energy: -88.812 Base-Backbone interact. energy: -1.066 local terms energy: -151.583016 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: 4.586 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -920.642910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.642910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.642910 (E_RNA) where: Base-Base interactions energy: -627.008 where: short stacking energy: -286.541 Base-Backbone interact. energy: -0.477 local terms energy: -293.157936 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -89.988 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -889.887635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.887635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.887635 (E_RNA) where: Base-Base interactions energy: -622.167 where: short stacking energy: -266.234 Base-Backbone interact. energy: -1.885 local terms energy: -265.835913 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -76.095 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -848.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.085087 (E_RNA) where: Base-Base interactions energy: -581.144 where: short stacking energy: -249.939 Base-Backbone interact. energy: -0.333 local terms energy: -266.607461 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -75.733 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -827.079230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.079230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.079230 (E_RNA) where: Base-Base interactions energy: -562.369 where: short stacking energy: -238.595 Base-Backbone interact. energy: -0.943 local terms energy: -263.767515 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -737.446980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.446980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.446980 (E_RNA) where: Base-Base interactions energy: -496.587 where: short stacking energy: -196.112 Base-Backbone interact. energy: -1.352 local terms energy: -239.508762 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -61.790 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -667.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.579918 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -190.666 Base-Backbone interact. energy: -1.406 local terms energy: -221.701861 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -640.265019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.265019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.265019 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -190.079 Base-Backbone interact. energy: -0.551 local terms energy: -207.655716 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -416.324538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.324538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324538 (E_RNA) where: Base-Base interactions energy: -227.294 where: short stacking energy: -102.870 Base-Backbone interact. energy: -1.313 local terms energy: -187.717217 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -20.814 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -251.873213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873213 (E_RNA) where: Base-Base interactions energy: -115.205 where: short stacking energy: -82.085 Base-Backbone interact. energy: -1.600 local terms energy: -135.068914 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -5.746 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -234.761246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761246 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -64.228 Base-Backbone interact. energy: -1.115 local terms energy: -129.113724 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -931.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.427865 (E_RNA) where: Base-Base interactions energy: -635.293 where: short stacking energy: -292.480 Base-Backbone interact. energy: 0.337 local terms energy: -296.472017 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -93.900 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -864.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.406012 (E_RNA) where: Base-Base interactions energy: -611.629 where: short stacking energy: -248.304 Base-Backbone interact. energy: -1.637 local terms energy: -251.140692 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -858.931289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.931289 (E_RNA) where: Base-Base interactions energy: -595.023 where: short stacking energy: -250.105 Base-Backbone interact. energy: -1.768 local terms energy: -262.140772 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -63.784 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -815.290909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.290909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290909 (E_RNA) where: Base-Base interactions energy: -557.051 where: short stacking energy: -234.107 Base-Backbone interact. energy: -0.654 local terms energy: -257.585749 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -69.683 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -723.417471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.417471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.417471 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.614 local terms energy: -220.916148 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -59.923 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -633.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.895461 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -179.399 Base-Backbone interact. energy: 0.469 local terms energy: -214.245743 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -42.408 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -634.372927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372927 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.857 local terms energy: -214.889826 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -423.119307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.119307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.119307 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -123.647 Base-Backbone interact. energy: -1.383 local terms energy: -156.173505 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -226.946888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946888 (E_RNA) where: Base-Base interactions energy: -81.160 where: short stacking energy: -66.010 Base-Backbone interact. energy: 0.053 local terms energy: -145.839681 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -208.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.452430 (E_RNA) where: Base-Base interactions energy: -88.057 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.639 local terms energy: -119.757392 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 12.193 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -917.919790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.919790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.919790 (E_RNA) where: Base-Base interactions energy: -631.255 where: short stacking energy: -292.156 Base-Backbone interact. energy: 0.449 local terms energy: -287.113123 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -871.796455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.796455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.796455 (E_RNA) where: Base-Base interactions energy: -601.338 where: short stacking energy: -260.108 Base-Backbone interact. energy: 2.432 local terms energy: -272.890645 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -78.357 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -871.524133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.524133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.524133 (E_RNA) where: Base-Base interactions energy: -602.507 where: short stacking energy: -263.308 Base-Backbone interact. energy: -0.159 local terms energy: -268.858440 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -75.213 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -816.095126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.095126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.095126 (E_RNA) where: Base-Base interactions energy: -558.262 where: short stacking energy: -236.228 Base-Backbone interact. energy: -0.411 local terms energy: -257.422652 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -68.605 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: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -730.054099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.054099 (E_RNA) where: Base-Base interactions energy: -492.821 where: short stacking energy: -209.090 Base-Backbone interact. energy: 0.182 local terms energy: -237.415014 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -64.431 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: 360 Temperature: 1.150000 Total energy: -639.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798970 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -177.439 Base-Backbone interact. energy: -1.324 local terms energy: -212.740773 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -38.153 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -604.435449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435449 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -188.622 Base-Backbone interact. energy: -0.947 local terms energy: -203.917128 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -48.342 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -416.969189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.969189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.969189 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -112.225 Base-Backbone interact. energy: -1.493 local terms energy: -170.759164 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -13.028 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -235.214150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.214150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.214150 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.345 local terms energy: -147.402337 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: 7.407 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -230.265886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.265886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.265886 (E_RNA) where: Base-Base interactions energy: -96.207 where: short stacking energy: -75.121 Base-Backbone interact. energy: -1.232 local terms energy: -132.826486 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.983 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -912.809129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.809129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.809129 (E_RNA) where: Base-Base interactions energy: -612.868 where: short stacking energy: -290.966 Base-Backbone interact. energy: -0.015 local terms energy: -299.925774 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -90.579 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -867.843840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.843840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.843840 (E_RNA) where: Base-Base interactions energy: -590.663 where: short stacking energy: -258.910 Base-Backbone interact. energy: 0.723 local terms energy: -277.903847 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -78.968 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -862.193577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.193577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.193577 (E_RNA) where: Base-Base interactions energy: -596.079 where: short stacking energy: -248.638 Base-Backbone interact. energy: 0.337 local terms energy: -266.452222 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -76.046 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -827.923348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.923348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.923348 (E_RNA) where: Base-Base interactions energy: -574.030 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.908 local terms energy: -252.984733 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -70.636 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -739.163194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.163194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.163194 (E_RNA) where: Base-Base interactions energy: -494.879 where: short stacking energy: -220.398 Base-Backbone interact. energy: -3.078 local terms energy: -241.206591 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -73.097 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: 361 Temperature: 1.150000 Total energy: -621.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370405 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -182.895 Base-Backbone interact. energy: -1.085 local terms energy: -225.033973 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -45.217 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -586.691444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691444 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.275 local terms energy: -209.865913 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -43.025 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -445.249986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.249986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249986 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -119.307 Base-Backbone interact. energy: 0.326 local terms energy: -181.686829 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -252.733085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.733085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.733085 (E_RNA) where: Base-Base interactions energy: -86.169 where: short stacking energy: -84.144 Base-Backbone interact. energy: -2.280 local terms energy: -164.284901 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -0.618 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -212.322662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.322662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.322662 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -62.094 Base-Backbone interact. energy: -1.362 local terms energy: -140.790286 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -1.919 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -903.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.301959 (E_RNA) where: Base-Base interactions energy: -622.195 where: short stacking energy: -272.798 Base-Backbone interact. energy: -0.564 local terms energy: -280.543242 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -85.601 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -887.360814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.360814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.360814 (E_RNA) where: Base-Base interactions energy: -619.586 where: short stacking energy: -272.923 Base-Backbone interact. energy: -1.363 local terms energy: -266.412635 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -866.043636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.043636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.043636 (E_RNA) where: Base-Base interactions energy: -605.768 where: short stacking energy: -246.162 Base-Backbone interact. energy: -0.203 local terms energy: -260.072960 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -72.782 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -830.051133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.051133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.051133 (E_RNA) where: Base-Base interactions energy: -575.871 where: short stacking energy: -251.638 Base-Backbone interact. energy: -2.350 local terms energy: -251.830599 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -67.093 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -715.971634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.971634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.971634 (E_RNA) where: Base-Base interactions energy: -482.867 where: short stacking energy: -216.417 Base-Backbone interact. energy: 2.804 local terms energy: -235.909023 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -604.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894856 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.456 local terms energy: -223.769083 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -614.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937552 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.309 local terms energy: -220.492407 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -42.468 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: 362 Temperature: 1.250000 Total energy: -426.823197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.823197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.823197 (E_RNA) where: Base-Base interactions energy: -244.292 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.184 local terms energy: -182.715695 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -26.590 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -247.776817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.776817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.776817 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.256 local terms energy: -156.678615 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -0.705 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -223.727128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727128 (E_RNA) where: Base-Base interactions energy: -86.143 where: short stacking energy: -77.300 Base-Backbone interact. energy: -1.812 local terms energy: -135.772360 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 1.350 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -901.952041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.952041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.952041 (E_RNA) where: Base-Base interactions energy: -625.666 where: short stacking energy: -274.347 Base-Backbone interact. energy: -0.544 local terms energy: -275.741300 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -81.170 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -889.516185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.516185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.516185 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -287.260 Base-Backbone interact. energy: -0.973 local terms energy: -275.955552 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -88.245 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -844.948961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.948961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.948961 (E_RNA) where: Base-Base interactions energy: -578.798 where: short stacking energy: -239.522 Base-Backbone interact. energy: -0.048 local terms energy: -266.103598 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -837.472822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.472822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.472822 (E_RNA) where: Base-Base interactions energy: -584.977 where: short stacking energy: -240.916 Base-Backbone interact. energy: -1.738 local terms energy: -250.757610 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -63.235 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -727.687254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.687254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.687254 (E_RNA) where: Base-Base interactions energy: -483.715 where: short stacking energy: -218.945 Base-Backbone interact. energy: -1.295 local terms energy: -242.676467 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -62.643 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -649.251287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.251287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.251287 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -180.988 Base-Backbone interact. energy: -0.354 local terms energy: -239.375935 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -53.625 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: 363 Temperature: 1.200000 Total energy: -581.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.675857 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.163 local terms energy: -212.035351 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -43.465 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -409.596073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.596073 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -124.514 Base-Backbone interact. energy: -2.803 local terms energy: -168.424544 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -239.437049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.437049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437049 (E_RNA) where: Base-Base interactions energy: -91.098 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.907 local terms energy: -147.431320 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -8.375 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -237.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.824050 (E_RNA) where: Base-Base interactions energy: -90.891 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.587 local terms energy: -146.345487 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: 7.525 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -892.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.934565 (E_RNA) where: Base-Base interactions energy: -613.238 where: short stacking energy: -255.564 Base-Backbone interact. energy: -0.876 local terms energy: -278.821060 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -75.563 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -884.641600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.641600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.641600 (E_RNA) where: Base-Base interactions energy: -597.307 where: short stacking energy: -258.569 Base-Backbone interact. energy: -0.130 local terms energy: -287.203910 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -88.931 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -867.133141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.133141 (E_RNA) where: Base-Base interactions energy: -590.411 where: short stacking energy: -262.454 Base-Backbone interact. energy: 0.979 local terms energy: -277.701679 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -827.503483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.503483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.503483 (E_RNA) where: Base-Base interactions energy: -570.735 where: short stacking energy: -245.752 Base-Backbone interact. energy: -1.814 local terms energy: -254.954656 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -69.503 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -734.068447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.068447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.068447 (E_RNA) where: Base-Base interactions energy: -502.240 where: short stacking energy: -207.666 Base-Backbone interact. energy: -0.698 local terms energy: -231.130515 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -60.869 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -650.209755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.209755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.209755 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -183.561 Base-Backbone interact. energy: -1.038 local terms energy: -216.173694 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -51.756 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -641.796522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.796522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.796522 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -183.626 Base-Backbone interact. energy: -1.256 local terms energy: -229.214192 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -56.105 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -376.874579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.874579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.874579 (E_RNA) where: Base-Base interactions energy: -223.531 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.679 local terms energy: -152.664251 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -15.999 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -240.700271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.700271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700271 (E_RNA) where: Base-Base interactions energy: -86.907 where: short stacking energy: -66.208 Base-Backbone interact. energy: -1.286 local terms energy: -152.507209 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: 6.090 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: 364 Temperature: 1.350000 Total energy: -236.270225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.270225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.270225 (E_RNA) where: Base-Base interactions energy: -78.366 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.080 local terms energy: -157.823713 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -2.641 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -909.131771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.131771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.131771 (E_RNA) where: Base-Base interactions energy: -627.104 where: short stacking energy: -269.152 Base-Backbone interact. energy: -1.412 local terms energy: -280.614957 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -876.674156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.674156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.674156 (E_RNA) where: Base-Base interactions energy: -597.725 where: short stacking energy: -251.694 Base-Backbone interact. energy: -1.009 local terms energy: -277.939653 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -870.087071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.087071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.087071 (E_RNA) where: Base-Base interactions energy: -587.993 where: short stacking energy: -277.576 Base-Backbone interact. energy: -0.359 local terms energy: -281.734607 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -85.365 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: 365 Temperature: 1.050000 Total energy: -842.771677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.771677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.771677 (E_RNA) where: Base-Base interactions energy: -589.186 where: short stacking energy: -257.833 Base-Backbone interact. energy: -2.805 local terms energy: -250.780564 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -708.261200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.261200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.261200 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -204.287 Base-Backbone interact. energy: -0.363 local terms energy: -231.474579 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -59.460 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -697.171537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.171537 (E_RNA) where: Base-Base interactions energy: -465.172 where: short stacking energy: -218.425 Base-Backbone interact. energy: -1.127 local terms energy: -230.872547 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -58.539 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -650.860188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.860188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.860188 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -195.069 Base-Backbone interact. energy: -1.506 local terms energy: -227.575343 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -53.217 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -381.748368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.748368 (E_RNA) where: Base-Base interactions energy: -224.647 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.422 local terms energy: -156.679434 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -14.643 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -262.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.654184 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.328 local terms energy: -159.560785 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -8.119 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -266.327575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.327575 (E_RNA) where: Base-Base interactions energy: -108.492 where: short stacking energy: -99.502 Base-Backbone interact. energy: -1.080 local terms energy: -156.754985 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -12.879 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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -900.784597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.784597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.784597 (E_RNA) where: Base-Base interactions energy: -607.652 where: short stacking energy: -260.276 Base-Backbone interact. energy: -0.524 local terms energy: -292.609100 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -872.228473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.228473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.228473 (E_RNA) where: Base-Base interactions energy: -593.292 where: short stacking energy: -254.615 Base-Backbone interact. energy: -0.961 local terms energy: -277.975908 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -77.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -846.513949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.513949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.513949 (E_RNA) where: Base-Base interactions energy: -591.659 where: short stacking energy: -256.518 Base-Backbone interact. energy: 2.572 local terms energy: -257.427638 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -68.594 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -869.123584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.123584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.123584 (E_RNA) where: Base-Base interactions energy: -587.030 where: short stacking energy: -282.400 Base-Backbone interact. energy: -0.349 local terms energy: -281.744513 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -88.954 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -713.954249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.954249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954249 (E_RNA) where: Base-Base interactions energy: -479.468 where: short stacking energy: -219.325 Base-Backbone interact. energy: -1.107 local terms energy: -233.378386 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -61.508 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -681.516127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.516127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.516127 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.689 local terms energy: -238.650129 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -61.743 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -635.172622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.172622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.172622 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -181.828 Base-Backbone interact. energy: -1.603 local terms energy: -209.961309 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -42.956 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -453.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.936549 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.244 local terms energy: -188.060003 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -30.360 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -272.016657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.016657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.016657 (E_RNA) where: Base-Base interactions energy: -115.017 where: short stacking energy: -88.209 Base-Backbone interact. energy: -1.189 local terms energy: -155.809839 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -7.696 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -242.718593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.718593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.718593 (E_RNA) where: Base-Base interactions energy: -84.101 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.547 local terms energy: -158.070039 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: 3.010 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -903.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.257927 (E_RNA) where: Base-Base interactions energy: -620.348 where: short stacking energy: -265.952 Base-Backbone interact. energy: -0.135 local terms energy: -282.775014 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -875.175372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.175372 (E_RNA) where: Base-Base interactions energy: -595.781 where: short stacking energy: -245.521 Base-Backbone interact. energy: -0.422 local terms energy: -278.972839 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -70.814 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -841.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.197230 (E_RNA) where: Base-Base interactions energy: -570.661 where: short stacking energy: -249.327 Base-Backbone interact. energy: -1.893 local terms energy: -268.643500 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -810.124953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.124953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.124953 (E_RNA) where: Base-Base interactions energy: -554.936 where: short stacking energy: -247.876 Base-Backbone interact. energy: -0.421 local terms energy: -254.767847 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -76.959 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -737.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.894269 (E_RNA) where: Base-Base interactions energy: -500.635 where: short stacking energy: -211.328 Base-Backbone interact. energy: -1.536 local terms energy: -235.723727 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -671.733684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733684 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -206.688 Base-Backbone interact. energy: 1.568 local terms energy: -239.052888 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -70.551 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -615.707901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.707901 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -178.062 Base-Backbone interact. energy: 0.452 local terms energy: -221.717747 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -44.061 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -439.601485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601485 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -128.715 Base-Backbone interact. energy: -1.414 local terms energy: -181.763799 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -233.829992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.829992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829992 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -73.214 Base-Backbone interact. energy: 0.342 local terms energy: -160.957637 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: 0.370 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -205.569182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569182 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.093 local terms energy: -131.108856 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -896.007397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.007397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.007397 (E_RNA) where: Base-Base interactions energy: -611.840 where: short stacking energy: -273.223 Base-Backbone interact. energy: -1.723 local terms energy: -282.444818 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -36.492 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -872.288926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.288926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.288926 (E_RNA) where: Base-Base interactions energy: -599.805 where: short stacking energy: -258.342 Base-Backbone interact. energy: 0.280 local terms energy: -272.763912 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -75.825 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -866.040926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.040926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.040926 (E_RNA) where: Base-Base interactions energy: -596.899 where: short stacking energy: -253.158 Base-Backbone interact. energy: 1.138 local terms energy: -270.280170 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -832.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.092230 (E_RNA) where: Base-Base interactions energy: -566.520 where: short stacking energy: -254.229 Base-Backbone interact. energy: -0.407 local terms energy: -265.164858 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -81.532 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -721.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726238 (E_RNA) where: Base-Base interactions energy: -496.159 where: short stacking energy: -205.798 Base-Backbone interact. energy: -0.251 local terms energy: -225.316498 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -57.353 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: 368 Temperature: 1.150000 Total energy: -663.403553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.403553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403553 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -200.875 Base-Backbone interact. energy: -0.980 local terms energy: -227.505151 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -628.081615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.081615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081615 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.227 local terms energy: -220.818156 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -406.483361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.483361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.483361 (E_RNA) where: Base-Base interactions energy: -225.764 where: short stacking energy: -116.625 Base-Backbone interact. energy: 0.265 local terms energy: -180.983547 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -254.176414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.176414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.176414 (E_RNA) where: Base-Base interactions energy: -91.926 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.173 local terms energy: -162.077869 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -11.905 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -220.691030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.691030 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -56.732 Base-Backbone interact. energy: -1.322 local terms energy: -141.204277 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: 15.822 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -899.177664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.177664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.177664 (E_RNA) where: Base-Base interactions energy: -618.014 where: short stacking energy: -264.754 Base-Backbone interact. energy: 3.066 local terms energy: -284.229149 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -87.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -884.757024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.757024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.757024 (E_RNA) where: Base-Base interactions energy: -616.053 where: short stacking energy: -262.964 Base-Backbone interact. energy: -1.447 local terms energy: -267.257352 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -79.530 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -849.000105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.000105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.000105 (E_RNA) where: Base-Base interactions energy: -584.338 where: short stacking energy: -244.490 Base-Backbone interact. energy: -4.617 local terms energy: -260.045925 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -77.144 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -815.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.171146 (E_RNA) where: Base-Base interactions energy: -546.989 where: short stacking energy: -251.338 Base-Backbone interact. energy: -2.054 local terms energy: -266.128993 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -75.061 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -735.050312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.050312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.050312 (E_RNA) where: Base-Base interactions energy: -501.140 where: short stacking energy: -226.215 Base-Backbone interact. energy: -0.413 local terms energy: -233.497828 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -67.260 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -711.304295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.304295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.304295 (E_RNA) where: Base-Base interactions energy: -479.685 where: short stacking energy: -218.131 Base-Backbone interact. energy: -0.715 local terms energy: -230.904950 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -33.580 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -653.894216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.894216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.894216 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -193.623 Base-Backbone interact. energy: -0.245 local terms energy: -229.477236 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -57.834 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: 369 Temperature: 1.250000 Total energy: -430.100241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.100241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.100241 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.579 local terms energy: -176.047960 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -17.791 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -247.148152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.148152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148152 (E_RNA) where: Base-Base interactions energy: -87.809 where: short stacking energy: -74.834 Base-Backbone interact. energy: 0.541 local terms energy: -159.881032 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: 2.856 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -282.106274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.106274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.106274 (E_RNA) where: Base-Base interactions energy: -130.158 where: short stacking energy: -71.209 Base-Backbone interact. energy: -1.400 local terms energy: -150.549018 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -885.452081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.452081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.452081 (E_RNA) where: Base-Base interactions energy: -612.109 where: short stacking energy: -251.811 Base-Backbone interact. energy: -0.940 local terms energy: -272.402555 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -880.617721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.617721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.617721 (E_RNA) where: Base-Base interactions energy: -597.394 where: short stacking energy: -240.023 Base-Backbone interact. energy: -3.013 local terms energy: -280.210722 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -38.611 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -867.502741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.502741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.502741 (E_RNA) where: Base-Base interactions energy: -592.732 where: short stacking energy: -252.853 Base-Backbone interact. energy: -1.411 local terms energy: -273.360158 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -829.528104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.528104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.528104 (E_RNA) where: Base-Base interactions energy: -581.839 where: short stacking energy: -248.948 Base-Backbone interact. energy: 1.829 local terms energy: -249.517501 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -42.287 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -753.089057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.089057 (E_RNA) where: Base-Base interactions energy: -513.828 where: short stacking energy: -220.429 Base-Backbone interact. energy: -1.207 local terms energy: -238.053867 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -54.278 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -712.068196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.068196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.068196 (E_RNA) where: Base-Base interactions energy: -479.151 where: short stacking energy: -210.779 Base-Backbone interact. energy: -1.952 local terms energy: -230.964551 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -660.381411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.381411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.381411 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -192.579 Base-Backbone interact. energy: -1.708 local terms energy: -233.748954 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -59.884 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -424.198018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.198018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.198018 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -119.004 Base-Backbone interact. energy: -1.621 local terms energy: -192.175155 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -23.189 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -270.363659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.363659 (E_RNA) where: Base-Base interactions energy: -110.121 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.746 local terms energy: -159.496700 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -224.792158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.792158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.792158 (E_RNA) where: Base-Base interactions energy: -73.190 where: short stacking energy: -66.944 Base-Backbone interact. energy: 1.149 local terms energy: -152.751532 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -3.893 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: 371 Temperature: 0.900000 Total energy: -886.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.875463 (E_RNA) where: Base-Base interactions energy: -596.158 where: short stacking energy: -253.189 Base-Backbone interact. energy: -0.607 local terms energy: -290.110225 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -72.019 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -881.313241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.313241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.313241 (E_RNA) where: Base-Base interactions energy: -600.106 where: short stacking energy: -254.951 Base-Backbone interact. energy: -1.436 local terms energy: -279.770932 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -76.097 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: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -865.906442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.906442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.906442 (E_RNA) where: Base-Base interactions energy: -578.725 where: short stacking energy: -264.099 Base-Backbone interact. energy: -0.858 local terms energy: -286.324005 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -88.583 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -859.896403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.896403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.896403 (E_RNA) where: Base-Base interactions energy: -594.571 where: short stacking energy: -250.029 Base-Backbone interact. energy: -0.234 local terms energy: -265.091356 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -70.200 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -752.451502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.451502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.451502 (E_RNA) where: Base-Base interactions energy: -495.659 where: short stacking energy: -209.560 Base-Backbone interact. energy: -2.191 local terms energy: -254.601866 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -36.020 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: 371 Temperature: 1.150000 Total energy: -723.365372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.365372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.365372 (E_RNA) where: Base-Base interactions energy: -472.486 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.428 local terms energy: -250.451402 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -59.819 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -659.540881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.540881 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -202.652 Base-Backbone interact. energy: -0.445 local terms energy: -218.677081 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -49.160 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -439.931440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.931440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.931440 (E_RNA) where: Base-Base interactions energy: -247.160 where: short stacking energy: -103.009 Base-Backbone interact. energy: -1.115 local terms energy: -191.656838 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -19.280 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -246.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.196800 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.363 local terms energy: -151.938872 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -5.371 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: 371 Temperature: 1.350000 Total energy: -239.026563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.026563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.026563 (E_RNA) where: Base-Base interactions energy: -101.593 where: short stacking energy: -78.908 Base-Backbone interact. energy: -1.617 local terms energy: -135.816709 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -2.654 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: 372 Temperature: 0.900000 Total energy: -903.169486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.169486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.169486 (E_RNA) where: Base-Base interactions energy: -637.118 where: short stacking energy: -277.245 Base-Backbone interact. energy: -2.594 local terms energy: -263.457407 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -39.116 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -892.268947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.268947 (E_RNA) where: Base-Base interactions energy: -608.901 where: short stacking energy: -258.641 Base-Backbone interact. energy: -1.179 local terms energy: -282.188540 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -84.024 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -867.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.330667 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -261.869 Base-Backbone interact. energy: -0.872 local terms energy: -279.888079 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -830.895503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.895503 (E_RNA) where: Base-Base interactions energy: -580.721 where: short stacking energy: -237.535 Base-Backbone interact. energy: -1.777 local terms energy: -248.397693 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -62.604 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -743.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.080383 (E_RNA) where: Base-Base interactions energy: -485.081 where: short stacking energy: -206.513 Base-Backbone interact. energy: -0.796 local terms energy: -257.203291 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -712.438366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438366 (E_RNA) where: Base-Base interactions energy: -495.506 where: short stacking energy: -211.131 Base-Backbone interact. energy: -0.454 local terms energy: -216.478347 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -67.935 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -646.986917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.986917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.986917 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -182.866 Base-Backbone interact. energy: -0.637 local terms energy: -234.407248 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -56.503 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: 372 Temperature: 1.250000 Total energy: -422.668333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.668333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668333 (E_RNA) where: Base-Base interactions energy: -252.543 where: short stacking energy: -124.290 Base-Backbone interact. energy: -1.507 local terms energy: -168.617940 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -25.049 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -240.573340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573340 (E_RNA) where: Base-Base interactions energy: -97.991 where: short stacking energy: -85.875 Base-Backbone interact. energy: -2.043 local terms energy: -140.539437 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -4.678 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -219.201790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.201790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.201790 (E_RNA) where: Base-Base interactions energy: -71.335 where: short stacking energy: -67.325 Base-Backbone interact. energy: -1.438 local terms energy: -146.428902 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -901.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.906917 (E_RNA) where: Base-Base interactions energy: -622.204 where: short stacking energy: -263.297 Base-Backbone interact. energy: -0.390 local terms energy: -279.313568 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -78.909 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -890.212720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.212720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.212720 (E_RNA) where: Base-Base interactions energy: -608.437 where: short stacking energy: -278.452 Base-Backbone interact. energy: -0.523 local terms energy: -281.252830 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -86.084 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -857.327760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.327760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.327760 (E_RNA) where: Base-Base interactions energy: -594.537 where: short stacking energy: -262.092 Base-Backbone interact. energy: 0.831 local terms energy: -263.621915 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -848.029049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.029049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.029049 (E_RNA) where: Base-Base interactions energy: -583.789 where: short stacking energy: -241.016 Base-Backbone interact. energy: -0.806 local terms energy: -263.434313 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -69.642 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -713.855794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.855794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.855794 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -203.865 Base-Backbone interact. energy: -4.310 local terms energy: -230.263362 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -53.324 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -760.711057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.711057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.711057 (E_RNA) where: Base-Base interactions energy: -510.668 where: short stacking energy: -208.788 Base-Backbone interact. energy: -1.925 local terms energy: -248.118821 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -62.358 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -622.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.455194 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.813 local terms energy: -215.944685 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -53.881 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -458.262830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.262830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.262830 (E_RNA) where: Base-Base interactions energy: -277.193 where: short stacking energy: -138.331 Base-Backbone interact. energy: 0.855 local terms energy: -181.924361 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -28.515 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -244.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305060 (E_RNA) where: Base-Base interactions energy: -90.905 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.528 local terms energy: -153.928755 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: 0.846 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -276.599798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.599798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.599798 (E_RNA) where: Base-Base interactions energy: -109.956 where: short stacking energy: -90.216 Base-Backbone interact. energy: -1.253 local terms energy: -165.391245 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -902.480062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.480062 (E_RNA) where: Base-Base interactions energy: -616.589 where: short stacking energy: -266.905 Base-Backbone interact. energy: 0.396 local terms energy: -286.286900 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -83.655 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: 374 Temperature: 0.950000 Total energy: -882.285805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.285805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.285805 (E_RNA) where: Base-Base interactions energy: -608.133 where: short stacking energy: -267.685 Base-Backbone interact. energy: -0.282 local terms energy: -273.870487 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -854.011119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.011119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.011119 (E_RNA) where: Base-Base interactions energy: -595.913 where: short stacking energy: -240.397 Base-Backbone interact. energy: -0.521 local terms energy: -257.576209 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -73.903 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -834.327088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.327088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.327088 (E_RNA) where: Base-Base interactions energy: -586.122 where: short stacking energy: -250.364 Base-Backbone interact. energy: -2.235 local terms energy: -245.969653 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -71.685 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -788.814016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.814016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.814016 (E_RNA) where: Base-Base interactions energy: -519.362 where: short stacking energy: -217.952 Base-Backbone interact. energy: -2.401 local terms energy: -267.050951 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -69.810 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -686.076040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.076040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.076040 (E_RNA) where: Base-Base interactions energy: -461.570 where: short stacking energy: -188.318 Base-Backbone interact. energy: -0.483 local terms energy: -224.023049 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -624.945973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.945973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.945973 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -196.053 Base-Backbone interact. energy: -0.904 local terms energy: -216.431819 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -46.314 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -474.013153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013153 (E_RNA) where: Base-Base interactions energy: -300.527 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.625 local terms energy: -174.111093 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -34.921 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -273.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.010094 (E_RNA) where: Base-Base interactions energy: -125.550 where: short stacking energy: -77.309 Base-Backbone interact. energy: -1.005 local terms energy: -146.454799 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -222.072957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.072957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.072957 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -74.768 Base-Backbone interact. energy: -0.424 local terms energy: -136.129877 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 0.261 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -907.079577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.079577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.079577 (E_RNA) where: Base-Base interactions energy: -623.289 where: short stacking energy: -273.031 Base-Backbone interact. energy: -0.532 local terms energy: -283.259009 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -81.692 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -879.427842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.427842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.427842 (E_RNA) where: Base-Base interactions energy: -601.730 where: short stacking energy: -274.443 Base-Backbone interact. energy: 0.643 local terms energy: -278.340815 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -81.701 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -877.852879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.852879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.852879 (E_RNA) where: Base-Base interactions energy: -600.441 where: short stacking energy: -261.932 Base-Backbone interact. energy: -1.505 local terms energy: -275.906392 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -839.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.308351 (E_RNA) where: Base-Base interactions energy: -594.105 where: short stacking energy: -248.020 Base-Backbone interact. energy: -1.318 local terms energy: -243.886278 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -20.092 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -733.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.762991 (E_RNA) where: Base-Base interactions energy: -497.071 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.475 local terms energy: -236.216963 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -64.031 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -687.552487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.552487 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -197.555 Base-Backbone interact. energy: -1.566 local terms energy: -241.053589 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -49.571 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -594.284691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284691 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.412 local terms energy: -205.449360 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.658 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -492.197340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197340 (E_RNA) where: Base-Base interactions energy: -310.640 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.196 local terms energy: -181.362022 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -234.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.668575 (E_RNA) where: Base-Base interactions energy: -81.344 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.451 local terms energy: -152.873577 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -9.784 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -227.801044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.801044 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -64.675 Base-Backbone interact. energy: 3.206 local terms energy: -163.412106 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -2.711 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -897.404492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.404492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.404492 (E_RNA) where: Base-Base interactions energy: -619.416 where: short stacking energy: -274.784 Base-Backbone interact. energy: 0.299 local terms energy: -278.287802 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -80.155 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -890.477326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.477326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.477326 (E_RNA) where: Base-Base interactions energy: -607.163 where: short stacking energy: -250.077 Base-Backbone interact. energy: -0.447 local terms energy: -282.867489 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -84.811 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -861.503002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.503002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.503002 (E_RNA) where: Base-Base interactions energy: -589.973 where: short stacking energy: -244.077 Base-Backbone interact. energy: 0.817 local terms energy: -272.347508 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -78.019 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -842.738962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.738962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.738962 (E_RNA) where: Base-Base interactions energy: -591.292 where: short stacking energy: -241.977 Base-Backbone interact. energy: -0.843 local terms energy: -250.603700 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -66.018 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -690.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.092809 (E_RNA) where: Base-Base interactions energy: -453.854 where: short stacking energy: -181.949 Base-Backbone interact. energy: 0.170 local terms energy: -236.409424 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -49.635 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -713.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.629019 (E_RNA) where: Base-Base interactions energy: -480.882 where: short stacking energy: -207.883 Base-Backbone interact. energy: -1.081 local terms energy: -231.666362 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -59.699 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -612.176888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176888 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -183.629 Base-Backbone interact. energy: 1.856 local terms energy: -219.979054 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -487.454513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454513 (E_RNA) where: Base-Base interactions energy: -290.054 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.018 local terms energy: -197.382239 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -23.589 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -285.365205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.365205 (E_RNA) where: Base-Base interactions energy: -124.692 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.116 local terms energy: -160.557177 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -212.637860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.637860 (E_RNA) where: Base-Base interactions energy: -75.415 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.733 local terms energy: -136.490047 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: 10.272 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -914.326365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.326365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.326365 (E_RNA) where: Base-Base interactions energy: -624.184 where: short stacking energy: -285.050 Base-Backbone interact. energy: 0.446 local terms energy: -290.588477 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -884.322723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.322723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.322723 (E_RNA) where: Base-Base interactions energy: -616.003 where: short stacking energy: -273.847 Base-Backbone interact. energy: -1.950 local terms energy: -266.368946 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -865.414810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.414810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.414810 (E_RNA) where: Base-Base interactions energy: -606.585 where: short stacking energy: -256.212 Base-Backbone interact. energy: 0.741 local terms energy: -259.570275 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -78.593 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -830.472766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.472766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.472766 (E_RNA) where: Base-Base interactions energy: -590.829 where: short stacking energy: -239.060 Base-Backbone interact. energy: 2.877 local terms energy: -242.520551 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -61.881 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -726.084990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.084990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.084990 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -192.048 Base-Backbone interact. energy: -0.764 local terms energy: -233.791656 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -48.573 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -737.860135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.860135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.860135 (E_RNA) where: Base-Base interactions energy: -501.145 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.413 local terms energy: -235.301951 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -61.550 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -640.755065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.755065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.755065 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.632 local terms energy: -216.520707 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -51.547 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -504.702841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702841 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.680 local terms energy: -193.926089 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -24.164 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -237.542825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.542825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.542825 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -76.517 Base-Backbone interact. energy: 0.061 local terms energy: -153.354579 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -6.398 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -250.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.926876 (E_RNA) where: Base-Base interactions energy: -109.813 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.371 local terms energy: -140.742656 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -2.660 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -887.401258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.401258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.401258 (E_RNA) where: Base-Base interactions energy: -593.735 where: short stacking energy: -275.170 Base-Backbone interact. energy: -1.643 local terms energy: -292.023295 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -87.397 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -881.614186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.614186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.614186 (E_RNA) where: Base-Base interactions energy: -605.557 where: short stacking energy: -252.515 Base-Backbone interact. energy: 0.313 local terms energy: -276.370195 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -78.707 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -881.715645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.715645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.715645 (E_RNA) where: Base-Base interactions energy: -618.156 where: short stacking energy: -255.510 Base-Backbone interact. energy: 1.166 local terms energy: -264.725031 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -39.615 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -846.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.624656 (E_RNA) where: Base-Base interactions energy: -589.003 where: short stacking energy: -256.339 Base-Backbone interact. energy: 1.035 local terms energy: -258.656747 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -78.645 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -736.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.443957 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -208.745 Base-Backbone interact. energy: -0.630 local terms energy: -239.660269 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -62.100 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -747.223337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.223337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.223337 (E_RNA) where: Base-Base interactions energy: -523.601 where: short stacking energy: -221.944 Base-Backbone interact. energy: -1.763 local terms energy: -221.860078 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -618.633317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.633317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.633317 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -182.799 Base-Backbone interact. energy: 0.095 local terms energy: -207.731222 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -46.993 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -487.802691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.802691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802691 (E_RNA) where: Base-Base interactions energy: -302.840 where: short stacking energy: -147.019 Base-Backbone interact. energy: -1.177 local terms energy: -183.785286 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -33.479 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -245.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.161059 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.971 local terms energy: -156.083371 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -221.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080535 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.619 local terms energy: -137.951894 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -901.441367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.441367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.441367 (E_RNA) where: Base-Base interactions energy: -606.557 where: short stacking energy: -281.853 Base-Backbone interact. energy: -1.056 local terms energy: -293.827731 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -891.185962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.185962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.185962 (E_RNA) where: Base-Base interactions energy: -620.020 where: short stacking energy: -263.474 Base-Backbone interact. energy: -1.480 local terms energy: -269.685975 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -75.070 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -851.075749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.075749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.075749 (E_RNA) where: Base-Base interactions energy: -579.961 where: short stacking energy: -249.194 Base-Backbone interact. energy: -0.928 local terms energy: -270.186053 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -76.290 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -824.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.844437 (E_RNA) where: Base-Base interactions energy: -574.028 where: short stacking energy: -241.987 Base-Backbone interact. energy: 1.125 local terms energy: -251.941527 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -66.480 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -708.328335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.328335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.328335 (E_RNA) where: Base-Base interactions energy: -486.874 where: short stacking energy: -200.001 Base-Backbone interact. energy: -0.945 local terms energy: -220.510086 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -713.344194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.344194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.344194 (E_RNA) where: Base-Base interactions energy: -467.405 where: short stacking energy: -196.566 Base-Backbone interact. energy: 0.338 local terms energy: -246.277250 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -56.196 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -627.172439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.172439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172439 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.733 local terms energy: -228.478067 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -512.078797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078797 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -156.571 Base-Backbone interact. energy: 2.499 local terms energy: -192.553908 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -35.539 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -242.731703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731703 (E_RNA) where: Base-Base interactions energy: -92.608 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.872 local terms energy: -149.252430 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: 1.240 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -237.970435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.970435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.970435 (E_RNA) where: Base-Base interactions energy: -93.366 where: short stacking energy: -65.619 Base-Backbone interact. energy: -1.658 local terms energy: -142.946428 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 7.841 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -895.941081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.941081 (E_RNA) where: Base-Base interactions energy: -606.596 where: short stacking energy: -284.291 Base-Backbone interact. energy: -0.713 local terms energy: -288.631957 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -89.259 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -874.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.211520 (E_RNA) where: Base-Base interactions energy: -602.376 where: short stacking energy: -257.552 Base-Backbone interact. energy: -0.613 local terms energy: -271.222224 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -70.855 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -876.232143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.232143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.232143 (E_RNA) where: Base-Base interactions energy: -612.312 where: short stacking energy: -276.376 Base-Backbone interact. energy: -0.641 local terms energy: -263.278924 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -74.791 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -834.068746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.068746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.068746 (E_RNA) where: Base-Base interactions energy: -590.118 where: short stacking energy: -237.498 Base-Backbone interact. energy: -0.843 local terms energy: -243.108091 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -74.049 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -748.944010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.944010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.944010 (E_RNA) where: Base-Base interactions energy: -505.132 where: short stacking energy: -228.766 Base-Backbone interact. energy: -0.026 local terms energy: -243.786417 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -69.974 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: 380 Temperature: 1.150000 Total energy: -701.564799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.564799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.564799 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -196.361 Base-Backbone interact. energy: -0.779 local terms energy: -217.152159 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -642.276450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.276450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.276450 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.286 local terms energy: -226.895973 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.207 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -472.158838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158838 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -133.151 Base-Backbone interact. energy: 1.053 local terms energy: -180.013855 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -19.901 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -254.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.089194 (E_RNA) where: Base-Base interactions energy: -94.630 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.039 local terms energy: -159.419799 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -0.380 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -229.742235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.742235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742235 (E_RNA) where: Base-Base interactions energy: -76.207 where: short stacking energy: -61.335 Base-Backbone interact. energy: -1.021 local terms energy: -152.513558 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -922.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.774712 (E_RNA) where: Base-Base interactions energy: -630.405 where: short stacking energy: -281.550 Base-Backbone interact. energy: 1.013 local terms energy: -293.382516 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -86.856 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: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -892.715893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.715893 (E_RNA) where: Base-Base interactions energy: -618.560 where: short stacking energy: -253.352 Base-Backbone interact. energy: -2.152 local terms energy: -272.003864 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -71.579 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -842.618016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.618016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.618016 (E_RNA) where: Base-Base interactions energy: -581.034 where: short stacking energy: -252.455 Base-Backbone interact. energy: -0.091 local terms energy: -261.493063 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -74.691 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -849.344761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.344761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.344761 (E_RNA) where: Base-Base interactions energy: -582.316 where: short stacking energy: -270.501 Base-Backbone interact. energy: -2.522 local terms energy: -264.507080 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -753.249419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.249419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.249419 (E_RNA) where: Base-Base interactions energy: -506.547 where: short stacking energy: -226.013 Base-Backbone interact. energy: -1.550 local terms energy: -245.152330 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -65.694 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -703.215654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.215654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.215654 (E_RNA) where: Base-Base interactions energy: -474.643 where: short stacking energy: -196.200 Base-Backbone interact. energy: -1.739 local terms energy: -226.833777 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -60.890 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: 381 Temperature: 1.200000 Total energy: -621.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.201586 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -182.013 Base-Backbone interact. energy: -1.523 local terms energy: -199.553055 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -42.591 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -503.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301400 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -148.380 Base-Backbone interact. energy: -1.189 local terms energy: -174.939093 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -241.585560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.585560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.585560 (E_RNA) where: Base-Base interactions energy: -91.617 where: short stacking energy: -85.000 Base-Backbone interact. energy: -1.314 local terms energy: -148.653716 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: 0.888 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -223.229513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229513 (E_RNA) where: Base-Base interactions energy: -78.225 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.871 local terms energy: -144.132880 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 7.448 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -905.077007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.077007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.077007 (E_RNA) where: Base-Base interactions energy: -623.660 where: short stacking energy: -261.973 Base-Backbone interact. energy: -1.789 local terms energy: -279.628481 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -68.124 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -886.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.351012 (E_RNA) where: Base-Base interactions energy: -603.265 where: short stacking energy: -258.321 Base-Backbone interact. energy: -0.197 local terms energy: -282.888979 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -860.697562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.697562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.697562 (E_RNA) where: Base-Base interactions energy: -588.930 where: short stacking energy: -249.288 Base-Backbone interact. energy: -0.570 local terms energy: -271.197746 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -79.348 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -830.428632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.428632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.428632 (E_RNA) where: Base-Base interactions energy: -561.731 where: short stacking energy: -223.111 Base-Backbone interact. energy: -0.480 local terms energy: -268.218321 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -73.720 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -779.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.645849 (E_RNA) where: Base-Base interactions energy: -533.080 where: short stacking energy: -233.645 Base-Backbone interact. energy: -0.062 local terms energy: -246.503357 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -70.311 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: 382 Temperature: 1.150000 Total energy: -691.032530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.032530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.032530 (E_RNA) where: Base-Base interactions energy: -474.495 where: short stacking energy: -198.454 Base-Backbone interact. energy: -0.993 local terms energy: -215.545037 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -46.003 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -519.746552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746552 (E_RNA) where: Base-Base interactions energy: -325.931 where: short stacking energy: -146.356 Base-Backbone interact. energy: -1.097 local terms energy: -192.718027 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -39.154 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -586.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945245 (E_RNA) where: Base-Base interactions energy: -378.920 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.327 local terms energy: -207.698654 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -47.880 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -254.054403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.054403 (E_RNA) where: Base-Base interactions energy: -101.590 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.136 local terms energy: -152.328545 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -22.372 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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -237.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.373706 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.880 local terms energy: -123.661518 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: 5.192 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -888.348074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.348074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.348074 (E_RNA) where: Base-Base interactions energy: -613.718 where: short stacking energy: -261.808 Base-Backbone interact. energy: -1.275 local terms energy: -273.355730 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -73.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -900.627454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.627454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.627454 (E_RNA) where: Base-Base interactions energy: -613.068 where: short stacking energy: -276.937 Base-Backbone interact. energy: -0.587 local terms energy: -286.972646 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -857.771929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.771929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.771929 (E_RNA) where: Base-Base interactions energy: -588.609 where: short stacking energy: -261.736 Base-Backbone interact. energy: 1.536 local terms energy: -270.699063 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -43.539 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -827.876472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.876472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.876472 (E_RNA) where: Base-Base interactions energy: -571.618 where: short stacking energy: -246.794 Base-Backbone interact. energy: -1.427 local terms energy: -254.831530 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -784.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.108835 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -223.866 Base-Backbone interact. energy: -0.707 local terms energy: -238.406991 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -72.295 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -684.693993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.693993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.693993 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -197.974 Base-Backbone interact. energy: 1.840 local terms energy: -239.537819 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -56.188 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -511.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060362 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.390 local terms energy: -197.405498 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -581.279185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279185 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.661 local terms energy: -215.646894 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -43.767 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -227.396698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.396698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.396698 (E_RNA) where: Base-Base interactions energy: -80.209 where: short stacking energy: -64.849 Base-Backbone interact. energy: 0.315 local terms energy: -147.502632 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: 9.008 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -232.307977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.307977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.307977 (E_RNA) where: Base-Base interactions energy: -80.933 where: short stacking energy: -65.625 Base-Backbone interact. energy: 2.661 local terms energy: -154.036267 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -3.895 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -904.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.085134 (E_RNA) where: Base-Base interactions energy: -605.283 where: short stacking energy: -267.307 Base-Backbone interact. energy: -1.715 local terms energy: -297.087241 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -91.020 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -889.790363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.790363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.790363 (E_RNA) where: Base-Base interactions energy: -622.269 where: short stacking energy: -266.810 Base-Backbone interact. energy: 0.124 local terms energy: -267.644698 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -75.472 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -863.296208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.296208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.296208 (E_RNA) where: Base-Base interactions energy: -595.757 where: short stacking energy: -259.699 Base-Backbone interact. energy: -0.343 local terms energy: -267.196700 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -831.669325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.669325 (E_RNA) where: Base-Base interactions energy: -554.000 where: short stacking energy: -233.565 Base-Backbone interact. energy: -1.224 local terms energy: -276.445611 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -75.900 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -766.934448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.934448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.934448 (E_RNA) where: Base-Base interactions energy: -510.510 where: short stacking energy: -215.439 Base-Backbone interact. energy: -0.916 local terms energy: -255.508398 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -63.871 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: 384 Temperature: 1.150000 Total energy: -695.448455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.448455 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -201.778 Base-Backbone interact. energy: 1.071 local terms energy: -240.583302 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -48.735 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -591.335900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335900 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -186.135 Base-Backbone interact. energy: -1.370 local terms energy: -200.338829 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -38.191 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -499.625495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625495 (E_RNA) where: Base-Base interactions energy: -305.542 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.149 local terms energy: -193.934122 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -250.222112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.222112 (E_RNA) where: Base-Base interactions energy: -97.983 where: short stacking energy: -78.833 Base-Backbone interact. energy: 3.103 local terms energy: -155.341878 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -10.332 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -208.149571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.149571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.149571 (E_RNA) where: Base-Base interactions energy: -76.270 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.016 local terms energy: -131.863296 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: 11.729 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -901.295088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.295088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.295088 (E_RNA) where: Base-Base interactions energy: -619.726 where: short stacking energy: -266.928 Base-Backbone interact. energy: -1.081 local terms energy: -280.488695 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -85.497 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -874.389624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.389624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.389624 (E_RNA) where: Base-Base interactions energy: -604.145 where: short stacking energy: -250.452 Base-Backbone interact. energy: -0.555 local terms energy: -269.689868 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -39.453 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -857.691459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.691459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.691459 (E_RNA) where: Base-Base interactions energy: -578.379 where: short stacking energy: -242.360 Base-Backbone interact. energy: -0.854 local terms energy: -278.458371 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -82.335 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -827.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.553736 (E_RNA) where: Base-Base interactions energy: -576.300 where: short stacking energy: -238.117 Base-Backbone interact. energy: 2.698 local terms energy: -253.951252 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -69.971 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -783.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.692199 (E_RNA) where: Base-Base interactions energy: -538.241 where: short stacking energy: -235.899 Base-Backbone interact. energy: -0.592 local terms energy: -244.859798 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -688.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.358138 (E_RNA) where: Base-Base interactions energy: -462.830 where: short stacking energy: -195.602 Base-Backbone interact. energy: 2.085 local terms energy: -227.612645 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -59.452 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -601.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.939913 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -182.397 Base-Backbone interact. energy: -0.293 local terms energy: -196.308473 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -44.036 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -568.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588696 (E_RNA) where: Base-Base interactions energy: -361.347 where: short stacking energy: -160.476 Base-Backbone interact. energy: -1.537 local terms energy: -205.704032 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -277.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.643016 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -82.217 Base-Backbone interact. energy: 1.290 local terms energy: -182.797436 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -7.906 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -235.865998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.865998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865998 (E_RNA) where: Base-Base interactions energy: -82.601 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.478 local terms energy: -152.787862 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -0.338 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -891.878643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.878643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.878643 (E_RNA) where: Base-Base interactions energy: -611.630 where: short stacking energy: -273.271 Base-Backbone interact. energy: -0.626 local terms energy: -279.622409 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -85.811 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -880.623793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.623793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.623793 (E_RNA) where: Base-Base interactions energy: -608.664 where: short stacking energy: -263.153 Base-Backbone interact. energy: -0.930 local terms energy: -271.029734 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -68.682 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: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -847.922336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.922336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.922336 (E_RNA) where: Base-Base interactions energy: -578.040 where: short stacking energy: -244.311 Base-Backbone interact. energy: -0.624 local terms energy: -269.259003 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -826.138659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.138659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.138659 (E_RNA) where: Base-Base interactions energy: -571.205 where: short stacking energy: -233.962 Base-Backbone interact. energy: -2.264 local terms energy: -252.670437 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -71.536 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -800.257340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.257340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.257340 (E_RNA) where: Base-Base interactions energy: -538.926 where: short stacking energy: -213.778 Base-Backbone interact. energy: -0.771 local terms energy: -260.560449 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -70.096 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: 386 Temperature: 1.150000 Total energy: -702.792255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.792255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.792255 (E_RNA) where: Base-Base interactions energy: -480.606 where: short stacking energy: -191.534 Base-Backbone interact. energy: -1.466 local terms energy: -220.719933 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -61.093 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -611.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355258 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -198.482 Base-Backbone interact. energy: 4.606 local terms energy: -210.273910 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -47.231 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -610.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345617 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -167.283 Base-Backbone interact. energy: 2.508 local terms energy: -218.237714 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -250.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.476335 (E_RNA) where: Base-Base interactions energy: -89.102 where: short stacking energy: -80.937 Base-Backbone interact. energy: 0.797 local terms energy: -162.171666 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -4.528 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -222.849735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849735 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.950 local terms energy: -149.383713 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: 6.614 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -902.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.658287 (E_RNA) where: Base-Base interactions energy: -606.951 where: short stacking energy: -262.965 Base-Backbone interact. energy: -0.740 local terms energy: -294.967088 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -82.867 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: 387 Temperature: 0.950000 Total energy: -864.985700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.985700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.985700 (E_RNA) where: Base-Base interactions energy: -596.881 where: short stacking energy: -245.908 Base-Backbone interact. energy: -1.923 local terms energy: -266.181877 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -77.852 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -851.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.233712 (E_RNA) where: Base-Base interactions energy: -598.737 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.902 local terms energy: -251.595541 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -67.248 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -799.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.019168 (E_RNA) where: Base-Base interactions energy: -561.297 where: short stacking energy: -217.296 Base-Backbone interact. energy: -1.812 local terms energy: -235.909990 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -67.507 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: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -797.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.322850 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -239.587 Base-Backbone interact. energy: -0.103 local terms energy: -250.132311 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -695.697928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.697928 (E_RNA) where: Base-Base interactions energy: -457.845 where: short stacking energy: -197.168 Base-Backbone interact. energy: 1.468 local terms energy: -239.320556 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -593.167394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.167394 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -197.188 Base-Backbone interact. energy: -1.488 local terms energy: -195.628860 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -49.264 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -596.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912327 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -170.491 Base-Backbone interact. energy: 0.355 local terms energy: -212.862751 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -36.396 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -254.154965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.154965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.154965 (E_RNA) where: Base-Base interactions energy: -90.957 where: short stacking energy: -78.938 Base-Backbone interact. energy: 0.577 local terms energy: -163.774974 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -1.809 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -245.268043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.268043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.268043 (E_RNA) where: Base-Base interactions energy: -99.476 where: short stacking energy: -68.339 Base-Backbone interact. energy: -1.451 local terms energy: -144.341553 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -890.624118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.624118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.624118 (E_RNA) where: Base-Base interactions energy: -616.233 where: short stacking energy: -268.872 Base-Backbone interact. energy: 0.149 local terms energy: -274.539963 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -43.573 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -865.466904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.466904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.466904 (E_RNA) where: Base-Base interactions energy: -594.030 where: short stacking energy: -251.826 Base-Backbone interact. energy: -0.705 local terms energy: -270.731640 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -75.668 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -847.832357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.832357 (E_RNA) where: Base-Base interactions energy: -582.266 where: short stacking energy: -231.719 Base-Backbone interact. energy: -1.045 local terms energy: -264.521411 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -790.194706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.194706 (E_RNA) where: Base-Base interactions energy: -529.778 where: short stacking energy: -229.860 Base-Backbone interact. energy: -1.051 local terms energy: -259.365890 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -71.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -816.251849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.251849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.251849 (E_RNA) where: Base-Base interactions energy: -572.094 where: short stacking energy: -229.467 Base-Backbone interact. energy: -1.041 local terms energy: -243.117127 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -72.021 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -696.438973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.438973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.438973 (E_RNA) where: Base-Base interactions energy: -476.753 where: short stacking energy: -222.609 Base-Backbone interact. energy: -1.586 local terms energy: -218.100289 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -622.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.143971 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -170.742 Base-Backbone interact. energy: -1.220 local terms energy: -217.373250 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -558.799558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799558 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -176.163 Base-Backbone interact. energy: -1.044 local terms energy: -190.882820 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -248.118983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.118983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118983 (E_RNA) where: Base-Base interactions energy: -112.139 where: short stacking energy: -103.081 Base-Backbone interact. energy: 2.763 local terms energy: -138.742975 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -2.176 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -209.899206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.899206 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -59.222 Base-Backbone interact. energy: -1.970 local terms energy: -145.613788 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: 7.128 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -888.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.852256 (E_RNA) where: Base-Base interactions energy: -612.084 where: short stacking energy: -267.053 Base-Backbone interact. energy: -1.756 local terms energy: -275.011675 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -873.453500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.453500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.453500 (E_RNA) where: Base-Base interactions energy: -596.619 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.723 local terms energy: -276.111446 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -78.146 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -852.507894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.507894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.507894 (E_RNA) where: Base-Base interactions energy: -582.852 where: short stacking energy: -234.014 Base-Backbone interact. energy: 0.200 local terms energy: -269.856434 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -65.481 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -800.110027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.110027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.110027 (E_RNA) where: Base-Base interactions energy: -543.263 where: short stacking energy: -231.886 Base-Backbone interact. energy: -0.974 local terms energy: -255.873213 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -73.505 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -804.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.566675 (E_RNA) where: Base-Base interactions energy: -548.742 where: short stacking energy: -236.480 Base-Backbone interact. energy: 0.109 local terms energy: -255.933911 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -72.445 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -721.316083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.316083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.316083 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -212.782 Base-Backbone interact. energy: -0.665 local terms energy: -219.614240 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -642.394996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.394996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.394996 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -179.192 Base-Backbone interact. energy: -1.007 local terms energy: -210.313859 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -576.156367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156367 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -183.766 Base-Backbone interact. energy: -1.573 local terms energy: -182.650923 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.038 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -246.463151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.463151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.463151 (E_RNA) where: Base-Base interactions energy: -90.203 where: short stacking energy: -78.165 Base-Backbone interact. energy: -1.077 local terms energy: -155.182995 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 2.081 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -229.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.429234 (E_RNA) where: Base-Base interactions energy: -84.651 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.412 local terms energy: -144.366438 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 1.265 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -894.722187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.722187 (E_RNA) where: Base-Base interactions energy: -596.627 where: short stacking energy: -268.247 Base-Backbone interact. energy: -0.930 local terms energy: -297.165165 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -84.737 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: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -877.634576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.634576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.634576 (E_RNA) where: Base-Base interactions energy: -606.379 where: short stacking energy: -260.509 Base-Backbone interact. energy: -0.317 local terms energy: -270.938127 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -76.162 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -865.703425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.703425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.703425 (E_RNA) where: Base-Base interactions energy: -608.914 where: short stacking energy: -254.159 Base-Backbone interact. energy: -2.095 local terms energy: -254.694501 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -787.197596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.197596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.197596 (E_RNA) where: Base-Base interactions energy: -530.253 where: short stacking energy: -248.880 Base-Backbone interact. energy: -1.635 local terms energy: -255.309917 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -78.721 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -805.070789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.070789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.070789 (E_RNA) where: Base-Base interactions energy: -548.556 where: short stacking energy: -237.461 Base-Backbone interact. energy: -0.070 local terms energy: -256.444474 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -693.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.335779 (E_RNA) where: Base-Base interactions energy: -469.423 where: short stacking energy: -206.808 Base-Backbone interact. energy: 0.041 local terms energy: -223.952979 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -629.560812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560812 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -183.256 Base-Backbone interact. energy: -2.775 local terms energy: -211.851881 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -47.089 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -549.693028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.693028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693028 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.579 local terms energy: -186.674400 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -36.725 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -248.343285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.343285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343285 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -74.093 Base-Backbone interact. energy: 0.998 local terms energy: -142.432574 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 8.573 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -249.752084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.752084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.752084 (E_RNA) where: Base-Base interactions energy: -82.225 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.548 local terms energy: -166.979351 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -0.710 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -890.383026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.383026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.383026 (E_RNA) where: Base-Base interactions energy: -600.522 where: short stacking energy: -263.021 Base-Backbone interact. energy: 0.243 local terms energy: -290.104697 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -84.726 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -870.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.324716 (E_RNA) where: Base-Base interactions energy: -603.446 where: short stacking energy: -233.826 Base-Backbone interact. energy: -1.709 local terms energy: -265.170289 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -66.855 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: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -875.426752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.426752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.426752 (E_RNA) where: Base-Base interactions energy: -607.772 where: short stacking energy: -268.961 Base-Backbone interact. energy: -0.139 local terms energy: -267.515672 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -78.204 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -772.741069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.741069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.741069 (E_RNA) where: Base-Base interactions energy: -525.969 where: short stacking energy: -227.505 Base-Backbone interact. energy: -0.573 local terms energy: -246.199434 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -70.398 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -797.114120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.114120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.114120 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -232.284 Base-Backbone interact. energy: -0.814 local terms energy: -250.506805 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -640.893690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.893690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.893690 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -201.527 Base-Backbone interact. energy: -0.457 local terms energy: -227.770907 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -667.138265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.138265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.138265 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -191.002 Base-Backbone interact. energy: -1.730 local terms energy: -216.148460 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -47.760 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -525.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.934674 (E_RNA) where: Base-Base interactions energy: -344.969 where: short stacking energy: -144.899 Base-Backbone interact. energy: 0.027 local terms energy: -180.992329 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -255.833366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.833366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.833366 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.432 local terms energy: -150.975029 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -208.924252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924252 (E_RNA) where: Base-Base interactions energy: -72.941 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.154 local terms energy: -135.828651 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: 9.373 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -895.644360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.644360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.644360 (E_RNA) where: Base-Base interactions energy: -621.210 where: short stacking energy: -242.261 Base-Backbone interact. energy: -1.280 local terms energy: -273.154725 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -64.209 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -877.330602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.330602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.330602 (E_RNA) where: Base-Base interactions energy: -589.900 where: short stacking energy: -273.747 Base-Backbone interact. energy: -0.034 local terms energy: -287.396719 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -87.841 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -836.921087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.921087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.921087 (E_RNA) where: Base-Base interactions energy: -570.262 where: short stacking energy: -249.862 Base-Backbone interact. energy: -0.246 local terms energy: -266.413232 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -78.092 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -787.710184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.710184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.710184 (E_RNA) where: Base-Base interactions energy: -525.632 where: short stacking energy: -229.554 Base-Backbone interact. energy: -1.075 local terms energy: -261.003706 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -67.031 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -809.205116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.205116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.205116 (E_RNA) where: Base-Base interactions energy: -558.136 where: short stacking energy: -246.652 Base-Backbone interact. energy: 1.438 local terms energy: -252.506857 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -66.285 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -677.214900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.214900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.214900 (E_RNA) where: Base-Base interactions energy: -462.678 where: short stacking energy: -181.450 Base-Backbone interact. energy: 0.265 local terms energy: -214.801699 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -43.696 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -673.234729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.234729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.234729 (E_RNA) where: Base-Base interactions energy: -452.660 where: short stacking energy: -189.925 Base-Backbone interact. energy: -0.893 local terms energy: -219.681529 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -53.094 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -533.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196924 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.298 local terms energy: -191.988662 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.132 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -237.538518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.538518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538518 (E_RNA) where: Base-Base interactions energy: -93.136 where: short stacking energy: -69.598 Base-Backbone interact. energy: -1.108 local terms energy: -143.294865 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -223.629628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.629628 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -61.582 Base-Backbone interact. energy: 2.292 local terms energy: -152.821931 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: 3.896 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -895.084057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.084057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.084057 (E_RNA) where: Base-Base interactions energy: -619.973 where: short stacking energy: -236.650 Base-Backbone interact. energy: -3.035 local terms energy: -272.076286 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -853.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.343897 (E_RNA) where: Base-Base interactions energy: -575.949 where: short stacking energy: -258.016 Base-Backbone interact. energy: 0.832 local terms energy: -278.226687 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -42.624 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -884.866496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.866496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.866496 (E_RNA) where: Base-Base interactions energy: -595.591 where: short stacking energy: -266.890 Base-Backbone interact. energy: -0.009 local terms energy: -289.266456 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -825.652228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.652228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.652228 (E_RNA) where: Base-Base interactions energy: -570.129 where: short stacking energy: -230.433 Base-Backbone interact. energy: 0.171 local terms energy: -255.694599 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -776.625814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.625814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.625814 (E_RNA) where: Base-Base interactions energy: -526.402 where: short stacking energy: -227.066 Base-Backbone interact. energy: 0.369 local terms energy: -250.593166 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -709.314863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.314863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.314863 (E_RNA) where: Base-Base interactions energy: -477.595 where: short stacking energy: -191.598 Base-Backbone interact. energy: -3.478 local terms energy: -228.241681 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -55.098 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -617.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.821700 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -175.897 Base-Backbone interact. energy: -2.848 local terms energy: -210.548609 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.653 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -576.574013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574013 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -156.480 Base-Backbone interact. energy: 1.311 local terms energy: -207.455308 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -242.612656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.612656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.612656 (E_RNA) where: Base-Base interactions energy: -86.646 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.405 local terms energy: -155.561681 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: 2.191 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -228.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116323 (E_RNA) where: Base-Base interactions energy: -106.786 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.439 local terms energy: -120.890881 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: 7.401 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -886.488333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.488333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.488333 (E_RNA) where: Base-Base interactions energy: -602.230 where: short stacking energy: -268.840 Base-Backbone interact. energy: -0.401 local terms energy: -283.856886 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -868.144436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.144436 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -249.131 Base-Backbone interact. energy: -3.328 local terms energy: -254.582354 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -881.383833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.383833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.383833 (E_RNA) where: Base-Base interactions energy: -608.533 where: short stacking energy: -281.304 Base-Backbone interact. energy: 0.204 local terms energy: -273.054780 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -827.844756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.844756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.844756 (E_RNA) where: Base-Base interactions energy: -564.690 where: short stacking energy: -241.528 Base-Backbone interact. energy: -2.778 local terms energy: -260.376517 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -70.615 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -767.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.549792 (E_RNA) where: Base-Base interactions energy: -516.240 where: short stacking energy: -227.513 Base-Backbone interact. energy: -1.623 local terms energy: -249.687328 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -702.914980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.914980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.914980 (E_RNA) where: Base-Base interactions energy: -470.529 where: short stacking energy: -201.665 Base-Backbone interact. energy: -1.526 local terms energy: -230.859127 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -634.889797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.889797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.889797 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -186.066 Base-Backbone interact. energy: -0.312 local terms energy: -211.386551 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -41.264 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -586.724382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724382 (E_RNA) where: Base-Base interactions energy: -367.898 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.996 local terms energy: -217.829961 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -45.836 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -240.377928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.377928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.377928 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.800 local terms energy: -137.162250 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: 5.000 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -230.089777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.089777 (E_RNA) where: Base-Base interactions energy: -87.347 where: short stacking energy: -73.000 Base-Backbone interact. energy: -1.145 local terms energy: -141.597766 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -902.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.887349 (E_RNA) where: Base-Base interactions energy: -612.706 where: short stacking energy: -267.123 Base-Backbone interact. energy: -0.323 local terms energy: -289.858926 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -79.937 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -874.094803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.094803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.094803 (E_RNA) where: Base-Base interactions energy: -602.631 where: short stacking energy: -269.514 Base-Backbone interact. energy: -0.554 local terms energy: -270.909671 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -82.159 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -886.524741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.524741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.524741 (E_RNA) where: Base-Base interactions energy: -613.393 where: short stacking energy: -263.340 Base-Backbone interact. energy: -1.621 local terms energy: -271.510767 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -836.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.965566 (E_RNA) where: Base-Base interactions energy: -573.471 where: short stacking energy: -246.328 Base-Backbone interact. energy: -1.458 local terms energy: -262.036345 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -753.776152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.776152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.776152 (E_RNA) where: Base-Base interactions energy: -503.154 where: short stacking energy: -221.326 Base-Backbone interact. energy: -3.069 local terms energy: -247.553629 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -65.131 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -699.707056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.707056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.707056 (E_RNA) where: Base-Base interactions energy: -461.992 where: short stacking energy: -203.263 Base-Backbone interact. energy: -2.012 local terms energy: -235.702363 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -59.447 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -666.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.909588 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -189.517 Base-Backbone interact. energy: 2.544 local terms energy: -230.907981 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -49.923 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -540.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319286 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -146.906 Base-Backbone interact. energy: 6.649 local terms energy: -182.193894 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -28.207 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -239.929106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929106 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -57.818 Base-Backbone interact. energy: 3.086 local terms energy: -160.853861 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: 4.084 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -212.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.900717 (E_RNA) where: Base-Base interactions energy: -74.366 where: short stacking energy: -53.343 Base-Backbone interact. energy: 0.426 local terms energy: -138.960963 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: 13.048 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -903.266340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.266340 (E_RNA) where: Base-Base interactions energy: -611.042 where: short stacking energy: -273.572 Base-Backbone interact. energy: 0.368 local terms energy: -292.591976 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -91.900 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -875.293639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.293639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.293639 (E_RNA) where: Base-Base interactions energy: -605.743 where: short stacking energy: -277.361 Base-Backbone interact. energy: -1.359 local terms energy: -268.191649 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -79.771 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -850.141325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.141325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.141325 (E_RNA) where: Base-Base interactions energy: -590.046 where: short stacking energy: -245.835 Base-Backbone interact. energy: -2.263 local terms energy: -257.832084 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -69.165 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -843.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.334913 (E_RNA) where: Base-Base interactions energy: -588.019 where: short stacking energy: -244.708 Base-Backbone interact. energy: -0.944 local terms energy: -254.372358 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -780.811657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.811657 (E_RNA) where: Base-Base interactions energy: -526.922 where: short stacking energy: -225.021 Base-Backbone interact. energy: -0.202 local terms energy: -253.687909 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -69.368 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -667.988174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.988174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.988174 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -199.009 Base-Backbone interact. energy: -0.514 local terms energy: -231.779209 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -649.848856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.848856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.848856 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -189.362 Base-Backbone interact. energy: 0.031 local terms energy: -204.176020 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.558 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -558.291924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291924 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -173.474 Base-Backbone interact. energy: 0.123 local terms energy: -190.410349 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -30.194 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -250.809550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.809550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.809550 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -83.973 Base-Backbone interact. energy: -1.148 local terms energy: -160.034804 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -0.704 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -231.816122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.816122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.816122 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -90.702 Base-Backbone interact. energy: -2.916 local terms energy: -117.575791 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: 1.024 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -914.997197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.997197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.997197 (E_RNA) where: Base-Base interactions energy: -621.586 where: short stacking energy: -285.950 Base-Backbone interact. energy: -0.012 local terms energy: -293.398662 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -87.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -878.370339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.370339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.370339 (E_RNA) where: Base-Base interactions energy: -601.619 where: short stacking energy: -250.685 Base-Backbone interact. energy: 0.402 local terms energy: -277.153339 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -80.166 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -857.223733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.223733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.223733 (E_RNA) where: Base-Base interactions energy: -595.378 where: short stacking energy: -255.695 Base-Backbone interact. energy: -0.947 local terms energy: -260.898945 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -66.993 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -837.225847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.225847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.225847 (E_RNA) where: Base-Base interactions energy: -589.826 where: short stacking energy: -248.504 Base-Backbone interact. energy: 0.552 local terms energy: -247.951526 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -77.307 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -783.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.802617 (E_RNA) where: Base-Base interactions energy: -543.853 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.766 local terms energy: -239.183869 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -59.208 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -642.527738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.527738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.527738 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.532 local terms energy: -210.089482 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.363 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: 397 Temperature: 1.200000 Total energy: -673.639093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.639093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.639093 (E_RNA) where: Base-Base interactions energy: -458.294 where: short stacking energy: -194.491 Base-Backbone interact. energy: -0.253 local terms energy: -215.092640 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -56.775 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -575.558482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558482 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -159.444 Base-Backbone interact. energy: -1.076 local terms energy: -210.605564 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -33.421 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -251.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.362227 (E_RNA) where: Base-Base interactions energy: -113.347 where: short stacking energy: -58.553 Base-Backbone interact. energy: -2.188 local terms energy: -135.826855 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: 3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -209.715186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715186 (E_RNA) where: Base-Base interactions energy: -74.901 where: short stacking energy: -60.920 Base-Backbone interact. energy: 2.729 local terms energy: -137.542939 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: 2.202 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: 398 Temperature: 0.900000 Total energy: -894.455225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.455225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.455225 (E_RNA) where: Base-Base interactions energy: -611.504 where: short stacking energy: -268.140 Base-Backbone interact. energy: -1.876 local terms energy: -281.074920 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -78.135 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -884.301676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.301676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.301676 (E_RNA) where: Base-Base interactions energy: -606.112 where: short stacking energy: -274.405 Base-Backbone interact. energy: -0.333 local terms energy: -277.857055 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -880.420834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.420834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.420834 (E_RNA) where: Base-Base interactions energy: -610.152 where: short stacking energy: -246.055 Base-Backbone interact. energy: -1.508 local terms energy: -268.761525 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -70.915 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -839.027300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.027300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.027300 (E_RNA) where: Base-Base interactions energy: -567.973 where: short stacking energy: -250.887 Base-Backbone interact. energy: 1.371 local terms energy: -272.424435 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -38.921 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -756.162567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.162567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.162567 (E_RNA) where: Base-Base interactions energy: -504.893 where: short stacking energy: -223.067 Base-Backbone interact. energy: -0.715 local terms energy: -250.554121 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -69.938 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -688.532473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.532473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.532473 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -215.010 Base-Backbone interact. energy: -0.721 local terms energy: -213.955035 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -67.708 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -629.546375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.546375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.546375 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -181.604 Base-Backbone interact. energy: -0.401 local terms energy: -215.851982 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -46.952 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -539.225508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225508 (E_RNA) where: Base-Base interactions energy: -335.142 where: short stacking energy: -154.576 Base-Backbone interact. energy: 1.391 local terms energy: -205.474532 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -232.750228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.750228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.750228 (E_RNA) where: Base-Base interactions energy: -86.844 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.727 local terms energy: -145.179816 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -221.764352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764352 (E_RNA) where: Base-Base interactions energy: -68.221 where: short stacking energy: -60.401 Base-Backbone interact. energy: 1.415 local terms energy: -154.959028 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: 5.544 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -891.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.559126 (E_RNA) where: Base-Base interactions energy: -595.803 where: short stacking energy: -254.370 Base-Backbone interact. energy: -1.441 local terms energy: -294.315618 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -39.293 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -897.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.210815 (E_RNA) where: Base-Base interactions energy: -621.621 where: short stacking energy: -275.937 Base-Backbone interact. energy: -0.555 local terms energy: -275.034647 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -81.885 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -882.638265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.638265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.638265 (E_RNA) where: Base-Base interactions energy: -619.987 where: short stacking energy: -263.639 Base-Backbone interact. energy: -2.573 local terms energy: -260.078534 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -858.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.472740 (E_RNA) where: Base-Base interactions energy: -594.129 where: short stacking energy: -246.389 Base-Backbone interact. energy: -0.372 local terms energy: -263.972447 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -78.236 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -774.670000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.670000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.670000 (E_RNA) where: Base-Base interactions energy: -525.821 where: short stacking energy: -226.353 Base-Backbone interact. energy: -1.432 local terms energy: -247.416919 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -65.616 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -656.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.854370 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.083 local terms energy: -229.987403 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -688.074519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.074519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.074519 (E_RNA) where: Base-Base interactions energy: -461.717 where: short stacking energy: -206.737 Base-Backbone interact. energy: -0.970 local terms energy: -225.387373 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -62.297 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650954 (E_RNA) where: Base-Base interactions energy: -345.668 where: short stacking energy: -147.818 Base-Backbone interact. energy: 0.113 local terms energy: -200.095644 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -46.223 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -239.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.817905 (E_RNA) where: Base-Base interactions energy: -79.018 where: short stacking energy: -79.003 Base-Backbone interact. energy: -1.063 local terms energy: -159.737672 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -222.380521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380521 (E_RNA) where: Base-Base interactions energy: -87.346 where: short stacking energy: -74.363 Base-Backbone interact. energy: 2.269 local terms energy: -137.303564 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: 0.252 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -902.271910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.271910 (E_RNA) where: Base-Base interactions energy: -627.914 where: short stacking energy: -276.985 Base-Backbone interact. energy: -0.649 local terms energy: -273.708158 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -82.229 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -881.123992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.123992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.123992 (E_RNA) where: Base-Base interactions energy: -604.852 where: short stacking energy: -259.022 Base-Backbone interact. energy: -0.814 local terms energy: -275.458062 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -851.206893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.206893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.206893 (E_RNA) where: Base-Base interactions energy: -599.916 where: short stacking energy: -254.016 Base-Backbone interact. energy: -0.411 local terms energy: -250.880454 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -836.342071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.342071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.342071 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -249.362 Base-Backbone interact. energy: 4.529 local terms energy: -258.845035 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -36.384 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -775.111944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.111944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.111944 (E_RNA) where: Base-Base interactions energy: -522.909 where: short stacking energy: -225.343 Base-Backbone interact. energy: -0.858 local terms energy: -251.345162 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -672.747188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.747188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.747188 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -197.231 Base-Backbone interact. energy: -1.838 local terms energy: -223.684536 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -682.672845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.672845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.672845 (E_RNA) where: Base-Base interactions energy: -461.371 where: short stacking energy: -201.648 Base-Backbone interact. energy: 0.228 local terms energy: -221.530168 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -51.349 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -565.807326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807326 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.652 local terms energy: -192.554223 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -241.346555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346555 (E_RNA) where: Base-Base interactions energy: -87.791 where: short stacking energy: -75.704 Base-Backbone interact. energy: -1.717 local terms energy: -151.838259 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -221.991631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.991631 (E_RNA) where: Base-Base interactions energy: -63.146 where: short stacking energy: -50.140 Base-Backbone interact. energy: -1.428 local terms energy: -157.417205 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: 1.216 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -895.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.970314 (E_RNA) where: Base-Base interactions energy: -606.172 where: short stacking energy: -259.755 Base-Backbone interact. energy: -0.291 local terms energy: -289.507255 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -79.208 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -865.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.865544 (E_RNA) where: Base-Base interactions energy: -599.467 where: short stacking energy: -268.474 Base-Backbone interact. energy: 0.527 local terms energy: -266.925288 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -71.289 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -855.354614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.354614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.354614 (E_RNA) where: Base-Base interactions energy: -588.288 where: short stacking energy: -253.438 Base-Backbone interact. energy: 1.520 local terms energy: -268.586817 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -71.486 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -828.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.955139 (E_RNA) where: Base-Base interactions energy: -553.556 where: short stacking energy: -232.817 Base-Backbone interact. energy: -1.766 local terms energy: -273.633118 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -73.980 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -760.577327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.577327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.577327 (E_RNA) where: Base-Base interactions energy: -529.884 where: short stacking energy: -211.012 Base-Backbone interact. energy: 0.291 local terms energy: -230.984098 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -58.742 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -654.802533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.802533 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -190.719 Base-Backbone interact. energy: -0.439 local terms energy: -220.950322 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -55.178 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -688.139482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.139482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.139482 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.796 local terms energy: -234.076542 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -56.610 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -534.194022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.194022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194022 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -146.478 Base-Backbone interact. energy: -1.170 local terms energy: -205.450251 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -24.207 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -228.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.741236 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -76.906 Base-Backbone interact. energy: 1.149 local terms energy: -143.284317 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: 1.648 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -223.068435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.068435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.068435 (E_RNA) where: Base-Base interactions energy: -75.700 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.681 local terms energy: -146.687032 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: 9.685 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -893.185425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.185425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.185425 (E_RNA) where: Base-Base interactions energy: -615.252 where: short stacking energy: -261.662 Base-Backbone interact. energy: 1.345 local terms energy: -279.278879 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -74.680 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -872.450979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.450979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.450979 (E_RNA) where: Base-Base interactions energy: -590.432 where: short stacking energy: -268.887 Base-Backbone interact. energy: -0.290 local terms energy: -281.728799 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -78.784 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -842.284865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.284865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.284865 (E_RNA) where: Base-Base interactions energy: -587.296 where: short stacking energy: -235.118 Base-Backbone interact. energy: 1.423 local terms energy: -256.411839 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -69.109 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -823.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.114052 (E_RNA) where: Base-Base interactions energy: -563.648 where: short stacking energy: -248.193 Base-Backbone interact. energy: -1.328 local terms energy: -258.137963 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -73.237 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -774.677689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.677689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.677689 (E_RNA) where: Base-Base interactions energy: -536.741 where: short stacking energy: -226.962 Base-Backbone interact. energy: -0.686 local terms energy: -237.250524 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -32.720 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -662.252016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.252016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.252016 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -204.235 Base-Backbone interact. energy: -2.569 local terms energy: -230.512197 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -59.081 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -691.544915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.544915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.544915 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -221.092 Base-Backbone interact. energy: 0.235 local terms energy: -206.607095 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847620 (E_RNA) where: Base-Base interactions energy: -311.228 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.906 local terms energy: -184.712978 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -31.680 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -252.052352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.052352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.052352 (E_RNA) where: Base-Base interactions energy: -95.655 where: short stacking energy: -70.945 Base-Backbone interact. energy: -1.137 local terms energy: -155.260842 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -3.074 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -227.152676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.152676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152676 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -67.788 Base-Backbone interact. energy: -1.059 local terms energy: -134.675069 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: 7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -906.284451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.284451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.284451 (E_RNA) where: Base-Base interactions energy: -621.644 where: short stacking energy: -247.166 Base-Backbone interact. energy: 0.072 local terms energy: -284.712358 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -76.220 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -873.789757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.789757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.789757 (E_RNA) where: Base-Base interactions energy: -593.512 where: short stacking energy: -276.882 Base-Backbone interact. energy: -0.234 local terms energy: -280.043780 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -831.593857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.593857 (E_RNA) where: Base-Base interactions energy: -568.916 where: short stacking energy: -246.064 Base-Backbone interact. energy: -2.268 local terms energy: -260.408886 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -72.623 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -845.725606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.725606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.725606 (E_RNA) where: Base-Base interactions energy: -582.537 where: short stacking energy: -246.258 Base-Backbone interact. energy: -1.996 local terms energy: -261.192346 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -79.648 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -733.274611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.274611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.274611 (E_RNA) where: Base-Base interactions energy: -502.657 where: short stacking energy: -220.807 Base-Backbone interact. energy: -1.778 local terms energy: -228.839665 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -723.536024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.536024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.536024 (E_RNA) where: Base-Base interactions energy: -496.719 where: short stacking energy: -216.737 Base-Backbone interact. energy: 1.012 local terms energy: -227.829428 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -65.873 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -596.140180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140180 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.896 local terms energy: -208.210304 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -491.856988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856988 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.279 local terms energy: -186.167062 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -26.929 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: 403 Temperature: 1.300000 Total energy: -235.337066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.337066 (E_RNA) where: Base-Base interactions energy: -102.276 where: short stacking energy: -71.426 Base-Backbone interact. energy: 1.035 local terms energy: -134.096052 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -0.025 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -226.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.562189 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -59.107 Base-Backbone interact. energy: -1.564 local terms energy: -143.858080 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 7.594 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -906.062681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.062681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.062681 (E_RNA) where: Base-Base interactions energy: -626.016 where: short stacking energy: -265.336 Base-Backbone interact. energy: -2.173 local terms energy: -277.873153 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -871.476361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.476361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.476361 (E_RNA) where: Base-Base interactions energy: -596.102 where: short stacking energy: -253.836 Base-Backbone interact. energy: -0.363 local terms energy: -275.011511 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -79.303 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -829.732517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.732517 (E_RNA) where: Base-Base interactions energy: -571.649 where: short stacking energy: -228.535 Base-Backbone interact. energy: 0.464 local terms energy: -258.546717 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -64.191 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -827.285235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.285235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.285235 (E_RNA) where: Base-Base interactions energy: -573.784 where: short stacking energy: -246.685 Base-Backbone interact. energy: -1.096 local terms energy: -252.405229 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -758.450101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.450101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.450101 (E_RNA) where: Base-Base interactions energy: -528.734 where: short stacking energy: -236.727 Base-Backbone interact. energy: 0.818 local terms energy: -230.534009 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -28.275 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -716.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.774099 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -206.209 Base-Backbone interact. energy: -0.425 local terms energy: -244.926313 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -42.848 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -616.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557461 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.218 local terms energy: -224.186381 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -47.469 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -492.479133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479133 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -141.139 Base-Backbone interact. energy: -1.610 local terms energy: -205.432833 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -32.311 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -227.485575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.485575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.485575 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -60.879 Base-Backbone interact. energy: 0.585 local terms energy: -126.898734 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: 19.599 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: 404 Temperature: 1.350000 Total energy: -209.649144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.649144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.649144 (E_RNA) where: Base-Base interactions energy: -74.555 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.208 local terms energy: -134.886497 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: 9.392 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -888.991013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.991013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.991013 (E_RNA) where: Base-Base interactions energy: -624.559 where: short stacking energy: -256.994 Base-Backbone interact. energy: -3.477 local terms energy: -260.955084 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -66.703 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -884.801103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.801103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.801103 (E_RNA) where: Base-Base interactions energy: -609.996 where: short stacking energy: -261.135 Base-Backbone interact. energy: -0.236 local terms energy: -274.568989 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -83.856 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -825.632304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.632304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.632304 (E_RNA) where: Base-Base interactions energy: -589.017 where: short stacking energy: -234.164 Base-Backbone interact. energy: -0.085 local terms energy: -236.530334 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -839.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.695778 (E_RNA) where: Base-Base interactions energy: -570.348 where: short stacking energy: -242.313 Base-Backbone interact. energy: -0.814 local terms energy: -268.533751 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -75.998 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -718.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.871137 (E_RNA) where: Base-Base interactions energy: -495.127 where: short stacking energy: -188.706 Base-Backbone interact. energy: -1.398 local terms energy: -222.345442 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.930 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -674.635129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.635129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.635129 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -208.052 Base-Backbone interact. energy: -0.232 local terms energy: -229.164039 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -64.211 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -610.191723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191723 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -171.245 Base-Backbone interact. energy: 0.975 local terms energy: -193.555165 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -36.683 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -474.333723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.333723 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -132.257 Base-Backbone interact. energy: 6.773 local terms energy: -186.220686 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -233.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.874242 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -87.142 Base-Backbone interact. energy: -2.000 local terms energy: -142.349242 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -4.768 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -254.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.473236 (E_RNA) where: Base-Base interactions energy: -123.131 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.541 local terms energy: -130.801629 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -915.941224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.941224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.941224 (E_RNA) where: Base-Base interactions energy: -619.713 where: short stacking energy: -279.451 Base-Backbone interact. energy: 0.732 local terms energy: -296.960685 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -85.291 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -888.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.703893 (E_RNA) where: Base-Base interactions energy: -616.354 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.161 local terms energy: -272.188137 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -73.834 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -849.759122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.759122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.759122 (E_RNA) where: Base-Base interactions energy: -581.600 where: short stacking energy: -250.439 Base-Backbone interact. energy: -1.820 local terms energy: -266.339144 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -36.681 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -815.942402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.942402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.942402 (E_RNA) where: Base-Base interactions energy: -558.548 where: short stacking energy: -232.807 Base-Backbone interact. energy: -0.864 local terms energy: -256.529970 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -736.009969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.009969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.009969 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -212.180 Base-Backbone interact. energy: -0.054 local terms energy: -248.140550 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -646.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.460653 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -186.309 Base-Backbone interact. energy: -0.091 local terms energy: -206.999257 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -55.300 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -591.023464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023464 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -175.189 Base-Backbone interact. energy: 0.814 local terms energy: -201.274575 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -489.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070578 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -140.492 Base-Backbone interact. energy: 0.824 local terms energy: -171.742109 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -22.636 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -219.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.354766 (E_RNA) where: Base-Base interactions energy: -78.456 where: short stacking energy: -57.908 Base-Backbone interact. energy: -2.089 local terms energy: -138.809724 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: 10.950 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -256.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.790820 (E_RNA) where: Base-Base interactions energy: -112.307 where: short stacking energy: -76.174 Base-Backbone interact. energy: 1.524 local terms energy: -146.007342 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: 9.695 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -913.603764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.603764 (E_RNA) where: Base-Base interactions energy: -623.342 where: short stacking energy: -288.051 Base-Backbone interact. energy: 0.439 local terms energy: -290.700659 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -86.342 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -853.361026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.361026 (E_RNA) where: Base-Base interactions energy: -586.898 where: short stacking energy: -248.137 Base-Backbone interact. energy: -1.591 local terms energy: -264.871414 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -850.002380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.002380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.002380 (E_RNA) where: Base-Base interactions energy: -583.489 where: short stacking energy: -253.468 Base-Backbone interact. energy: 0.078 local terms energy: -266.591168 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -81.666 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -810.982530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.982530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.982530 (E_RNA) where: Base-Base interactions energy: -572.530 where: short stacking energy: -233.215 Base-Backbone interact. energy: -0.575 local terms energy: -237.877474 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -731.519565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.519565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.519565 (E_RNA) where: Base-Base interactions energy: -498.532 where: short stacking energy: -198.846 Base-Backbone interact. energy: -0.810 local terms energy: -232.177401 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -56.329 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -629.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279256 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -178.000 Base-Backbone interact. energy: 2.480 local terms energy: -220.828428 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -45.964 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -645.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.066722 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -184.624 Base-Backbone interact. energy: -1.222 local terms energy: -218.036523 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -43.406 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -479.129322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129322 (E_RNA) where: Base-Base interactions energy: -296.136 where: short stacking energy: -139.189 Base-Backbone interact. energy: -1.043 local terms energy: -181.950878 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -220.557332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.557332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557332 (E_RNA) where: Base-Base interactions energy: -74.021 where: short stacking energy: -68.055 Base-Backbone interact. energy: 0.573 local terms energy: -147.108792 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: 4.873 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -233.294038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.294038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.294038 (E_RNA) where: Base-Base interactions energy: -89.324 where: short stacking energy: -69.411 Base-Backbone interact. energy: 4.842 local terms energy: -148.812401 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -0.841 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -903.205788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.205788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.205788 (E_RNA) where: Base-Base interactions energy: -603.959 where: short stacking energy: -270.579 Base-Backbone interact. energy: -1.009 local terms energy: -298.237299 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -90.722 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -867.718221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.718221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.718221 (E_RNA) where: Base-Base interactions energy: -583.518 where: short stacking energy: -247.550 Base-Backbone interact. energy: -2.434 local terms energy: -281.765771 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -39.459 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -850.709962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.709962 (E_RNA) where: Base-Base interactions energy: -589.600 where: short stacking energy: -245.716 Base-Backbone interact. energy: -0.630 local terms energy: -260.479950 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -839.353412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.353412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.353412 (E_RNA) where: Base-Base interactions energy: -586.766 where: short stacking energy: -255.373 Base-Backbone interact. energy: -0.283 local terms energy: -252.304468 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -689.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.097910 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -198.490 Base-Backbone interact. energy: -0.368 local terms energy: -238.118912 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -50.771 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -687.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.605238 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -211.136 Base-Backbone interact. energy: -0.206 local terms energy: -217.751455 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -57.586 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -696.167512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.167512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.167512 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -196.624 Base-Backbone interact. energy: 0.945 local terms energy: -220.961607 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -52.446 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -436.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.333076 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -135.370 Base-Backbone interact. energy: 1.523 local terms energy: -178.663515 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -229.201788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.201788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.201788 (E_RNA) where: Base-Base interactions energy: -96.185 where: short stacking energy: -85.910 Base-Backbone interact. energy: 1.667 local terms energy: -134.683913 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: 5.428 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -223.026722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.026722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.026722 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -62.198 Base-Backbone interact. energy: -2.237 local terms energy: -138.018253 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: 10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -899.971287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.971287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.971287 (E_RNA) where: Base-Base interactions energy: -626.173 where: short stacking energy: -269.289 Base-Backbone interact. energy: -1.601 local terms energy: -272.196860 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -84.538 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -876.929283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.929283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.929283 (E_RNA) where: Base-Base interactions energy: -609.011 where: short stacking energy: -270.877 Base-Backbone interact. energy: -1.544 local terms energy: -266.374771 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -75.399 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -825.962042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.962042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.962042 (E_RNA) where: Base-Base interactions energy: -566.499 where: short stacking energy: -239.555 Base-Backbone interact. energy: -1.127 local terms energy: -258.335431 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -839.712759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.712759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.712759 (E_RNA) where: Base-Base interactions energy: -580.914 where: short stacking energy: -256.403 Base-Backbone interact. energy: -2.110 local terms energy: -256.688853 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -77.623 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -696.411690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.411690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.411690 (E_RNA) where: Base-Base interactions energy: -463.112 where: short stacking energy: -192.755 Base-Backbone interact. energy: -0.628 local terms energy: -232.671840 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -50.459 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -693.132247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.132247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.132247 (E_RNA) where: Base-Base interactions energy: -458.689 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.784 local terms energy: -233.659763 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -680.650403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.650403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.650403 (E_RNA) where: Base-Base interactions energy: -462.868 where: short stacking energy: -195.889 Base-Backbone interact. energy: -0.699 local terms energy: -217.083317 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -46.093 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -390.303908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303908 (E_RNA) where: Base-Base interactions energy: -199.404 where: short stacking energy: -93.070 Base-Backbone interact. energy: -1.587 local terms energy: -189.312008 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -273.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.879473 (E_RNA) where: Base-Base interactions energy: -142.493 where: short stacking energy: -84.986 Base-Backbone interact. energy: 2.773 local terms energy: -134.159085 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -235.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.622988 (E_RNA) where: Base-Base interactions energy: -87.703 where: short stacking energy: -82.155 Base-Backbone interact. energy: -2.767 local terms energy: -145.153209 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -0.775 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -898.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.305011 (E_RNA) where: Base-Base interactions energy: -618.973 where: short stacking energy: -268.491 Base-Backbone interact. energy: 3.136 local terms energy: -282.468439 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -74.734 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -884.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.122463 (E_RNA) where: Base-Base interactions energy: -617.755 where: short stacking energy: -261.481 Base-Backbone interact. energy: -0.265 local terms energy: -266.102201 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -82.723 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -852.954320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.954320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.954320 (E_RNA) where: Base-Base interactions energy: -586.968 where: short stacking energy: -250.735 Base-Backbone interact. energy: 1.629 local terms energy: -267.614997 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -834.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.129388 (E_RNA) where: Base-Base interactions energy: -583.484 where: short stacking energy: -238.778 Base-Backbone interact. energy: -1.114 local terms energy: -249.531613 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -66.439 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: 410 Temperature: 1.100000 Total energy: -730.350575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.350575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.350575 (E_RNA) where: Base-Base interactions energy: -493.796 where: short stacking energy: -207.176 Base-Backbone interact. energy: -1.394 local terms energy: -235.160276 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -62.460 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -680.175006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.175006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.175006 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -205.715 Base-Backbone interact. energy: -0.473 local terms energy: -237.689669 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -678.328867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.328867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.328867 (E_RNA) where: Base-Base interactions energy: -450.900 where: short stacking energy: -189.503 Base-Backbone interact. energy: 0.685 local terms energy: -228.113853 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -53.889 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -408.276002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.276002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.276002 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -115.378 Base-Backbone interact. energy: 1.986 local terms energy: -175.015810 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -10.964 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -295.795796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.795796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795796 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -82.330 Base-Backbone interact. energy: 1.271 local terms energy: -147.382971 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -1.069 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -217.351715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.351715 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -45.495 Base-Backbone interact. energy: 0.160 local terms energy: -136.550162 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: 4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -889.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.517314 (E_RNA) where: Base-Base interactions energy: -607.881 where: short stacking energy: -258.958 Base-Backbone interact. energy: -2.116 local terms energy: -279.520448 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -72.257 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -886.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.326348 (E_RNA) where: Base-Base interactions energy: -609.680 where: short stacking energy: -275.510 Base-Backbone interact. energy: -0.433 local terms energy: -276.212893 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -80.985 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -866.111398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.111398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.111398 (E_RNA) where: Base-Base interactions energy: -606.958 where: short stacking energy: -275.213 Base-Backbone interact. energy: -0.777 local terms energy: -258.375977 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -844.772194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.772194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.772194 (E_RNA) where: Base-Base interactions energy: -600.408 where: short stacking energy: -234.590 Base-Backbone interact. energy: -1.269 local terms energy: -243.094740 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -69.033 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -733.781200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.781200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.781200 (E_RNA) where: Base-Base interactions energy: -510.928 where: short stacking energy: -213.529 Base-Backbone interact. energy: -2.174 local terms energy: -220.678740 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -60.982 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -693.058479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.058479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058479 (E_RNA) where: Base-Base interactions energy: -465.353 where: short stacking energy: -197.721 Base-Backbone interact. energy: 0.176 local terms energy: -227.881696 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -47.447 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -646.507555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.507555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.507555 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.228 local terms energy: -209.291785 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -45.232 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -363.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.954423 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -107.061 Base-Backbone interact. energy: -1.630 local terms energy: -161.553917 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -9.550 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -307.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.025554 (E_RNA) where: Base-Base interactions energy: -140.026 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.392 local terms energy: -165.608281 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -3.989 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -214.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.483987 (E_RNA) where: Base-Base interactions energy: -71.203 where: short stacking energy: -67.827 Base-Backbone interact. energy: -2.056 local terms energy: -141.225275 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: 2.246 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -896.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.551356 (E_RNA) where: Base-Base interactions energy: -600.587 where: short stacking energy: -278.801 Base-Backbone interact. energy: -1.139 local terms energy: -294.825611 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -89.632 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -875.277988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.277988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.277988 (E_RNA) where: Base-Base interactions energy: -592.849 where: short stacking energy: -259.790 Base-Backbone interact. energy: -2.961 local terms energy: -279.467788 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -846.054487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.054487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.054487 (E_RNA) where: Base-Base interactions energy: -584.752 where: short stacking energy: -230.420 Base-Backbone interact. energy: -1.171 local terms energy: -260.131476 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -70.689 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -817.897826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.897826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.897826 (E_RNA) where: Base-Base interactions energy: -556.898 where: short stacking energy: -240.097 Base-Backbone interact. energy: -0.750 local terms energy: -260.249957 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -735.490077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.490077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490077 (E_RNA) where: Base-Base interactions energy: -491.499 where: short stacking energy: -203.818 Base-Backbone interact. energy: -0.359 local terms energy: -243.632288 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -61.388 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -679.013567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.013567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.013567 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -177.851 Base-Backbone interact. energy: -3.182 local terms energy: -239.178079 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -621.155433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.155433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.155433 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.441 local terms energy: -198.788169 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.707 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -397.504425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.504425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.504425 (E_RNA) where: Base-Base interactions energy: -219.223 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.222 local terms energy: -178.059317 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -18.296 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -283.577472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.577472 (E_RNA) where: Base-Base interactions energy: -116.193 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.661 local terms energy: -165.723571 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: 4.341 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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -225.669555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.669555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.669555 (E_RNA) where: Base-Base interactions energy: -90.456 where: short stacking energy: -78.253 Base-Backbone interact. energy: 0.824 local terms energy: -136.038028 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -891.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.103013 (E_RNA) where: Base-Base interactions energy: -605.320 where: short stacking energy: -267.998 Base-Backbone interact. energy: 0.056 local terms energy: -285.839619 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -79.907 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -893.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.128238 (E_RNA) where: Base-Base interactions energy: -614.189 where: short stacking energy: -259.385 Base-Backbone interact. energy: -2.367 local terms energy: -276.572221 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -78.113 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -868.619550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.619550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.619550 (E_RNA) where: Base-Base interactions energy: -601.176 where: short stacking energy: -253.101 Base-Backbone interact. energy: -0.517 local terms energy: -266.926578 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -75.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -858.307756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.307756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.307756 (E_RNA) where: Base-Base interactions energy: -589.932 where: short stacking energy: -249.300 Base-Backbone interact. energy: -0.114 local terms energy: -268.261629 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -737.960565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.960565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.960565 (E_RNA) where: Base-Base interactions energy: -505.611 where: short stacking energy: -201.575 Base-Backbone interact. energy: 0.659 local terms energy: -233.009467 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -57.255 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -697.455222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.455222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.455222 (E_RNA) where: Base-Base interactions energy: -473.252 where: short stacking energy: -186.081 Base-Backbone interact. energy: -1.900 local terms energy: -222.303582 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -677.579003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.579003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.579003 (E_RNA) where: Base-Base interactions energy: -458.382 where: short stacking energy: -188.387 Base-Backbone interact. energy: 0.418 local terms energy: -219.614949 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -27.481 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: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -400.394175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.394175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.394175 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.529 local terms energy: -186.707164 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -280.636791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.636791 (E_RNA) where: Base-Base interactions energy: -137.420 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.836 local terms energy: -142.380443 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: 0.428 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -227.135957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.135957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135957 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -68.678 Base-Backbone interact. energy: -1.098 local terms energy: -145.107535 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: 3.651 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -924.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.892352 (E_RNA) where: Base-Base interactions energy: -638.915 where: short stacking energy: -270.372 Base-Backbone interact. energy: -1.587 local terms energy: -284.390053 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -74.874 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -902.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.706016 (E_RNA) where: Base-Base interactions energy: -605.044 where: short stacking energy: -286.209 Base-Backbone interact. energy: -0.571 local terms energy: -297.091212 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -89.511 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -865.015798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.015798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.015798 (E_RNA) where: Base-Base interactions energy: -594.268 where: short stacking energy: -256.480 Base-Backbone interact. energy: -1.399 local terms energy: -269.349005 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -70.800 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -856.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.669725 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -248.719 Base-Backbone interact. energy: -1.137 local terms energy: -258.963419 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -75.769 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -718.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.681329 (E_RNA) where: Base-Base interactions energy: -478.374 where: short stacking energy: -199.652 Base-Backbone interact. energy: -1.244 local terms energy: -239.063216 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -51.188 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -704.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.345433 (E_RNA) where: Base-Base interactions energy: -478.233 where: short stacking energy: -202.658 Base-Backbone interact. energy: -0.072 local terms energy: -226.040263 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -56.101 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: 414 Temperature: 1.200000 Total energy: -674.394797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.394797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.394797 (E_RNA) where: Base-Base interactions energy: -456.052 where: short stacking energy: -201.291 Base-Backbone interact. energy: 2.112 local terms energy: -220.454980 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -56.588 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -368.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004829 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.914 local terms energy: -177.227394 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -7.745 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -237.019184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.019184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.019184 (E_RNA) where: Base-Base interactions energy: -93.395 where: short stacking energy: -73.371 Base-Backbone interact. energy: 1.441 local terms energy: -145.065381 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -0.541 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -260.926480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.926480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.926480 (E_RNA) where: Base-Base interactions energy: -110.968 where: short stacking energy: -82.027 Base-Backbone interact. energy: 1.657 local terms energy: -151.615514 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -5.561 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -894.939842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.939842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.939842 (E_RNA) where: Base-Base interactions energy: -622.623 where: short stacking energy: -255.561 Base-Backbone interact. energy: -2.481 local terms energy: -269.835835 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -68.484 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -868.930552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.930552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.930552 (E_RNA) where: Base-Base interactions energy: -615.306 where: short stacking energy: -263.463 Base-Backbone interact. energy: 1.327 local terms energy: -254.951879 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -42.070 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -875.398504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.398504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398504 (E_RNA) where: Base-Base interactions energy: -588.744 where: short stacking energy: -264.474 Base-Backbone interact. energy: -0.504 local terms energy: -286.149731 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -83.931 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -832.768152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.768152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.768152 (E_RNA) where: Base-Base interactions energy: -567.973 where: short stacking energy: -232.419 Base-Backbone interact. energy: -1.585 local terms energy: -263.210248 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -71.813 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -714.563464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.563464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.563464 (E_RNA) where: Base-Base interactions energy: -488.804 where: short stacking energy: -205.654 Base-Backbone interact. energy: -0.669 local terms energy: -225.090816 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -52.889 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -663.202950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.202950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.202950 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -188.380 Base-Backbone interact. energy: 4.091 local terms energy: -218.107651 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -47.761 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -673.514678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.514678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.514678 (E_RNA) where: Base-Base interactions energy: -458.201 where: short stacking energy: -186.423 Base-Backbone interact. energy: -1.579 local terms energy: -213.734530 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -31.728 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -388.017078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017078 (E_RNA) where: Base-Base interactions energy: -220.294 where: short stacking energy: -111.212 Base-Backbone interact. energy: -1.281 local terms energy: -166.442566 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -6.561 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -262.139742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.139742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139742 (E_RNA) where: Base-Base interactions energy: -99.466 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.639 local terms energy: -162.034621 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: 7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -296.162595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.162595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.162595 (E_RNA) where: Base-Base interactions energy: -159.518 where: short stacking energy: -83.368 Base-Backbone interact. energy: -0.737 local terms energy: -135.906763 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -897.151586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.151586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.151586 (E_RNA) where: Base-Base interactions energy: -619.323 where: short stacking energy: -256.006 Base-Backbone interact. energy: -1.586 local terms energy: -276.242435 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -881.092432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.092432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.092432 (E_RNA) where: Base-Base interactions energy: -605.225 where: short stacking energy: -265.094 Base-Backbone interact. energy: -0.803 local terms energy: -275.065346 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -74.681 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -896.672249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.672249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.672249 (E_RNA) where: Base-Base interactions energy: -623.748 where: short stacking energy: -287.076 Base-Backbone interact. energy: 0.507 local terms energy: -273.431327 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -86.052 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -822.685595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.685595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.685595 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -234.943 Base-Backbone interact. energy: -0.759 local terms energy: -267.650925 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -73.538 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -749.072343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.072343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.072343 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -207.825 Base-Backbone interact. energy: -0.367 local terms energy: -251.224000 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -64.639 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: 416 Temperature: 1.150000 Total energy: -668.590416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.590416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.590416 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -188.464 Base-Backbone interact. energy: -0.201 local terms energy: -222.842041 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -54.668 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -633.747243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.747243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.747243 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -181.154 Base-Backbone interact. energy: -1.357 local terms energy: -233.501468 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -398.070052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070052 (E_RNA) where: Base-Base interactions energy: -218.714 where: short stacking energy: -121.278 Base-Backbone interact. energy: -1.834 local terms energy: -177.522047 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -17.283 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -310.453253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.453253 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.612 local terms energy: -156.536823 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -2.226 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -215.434312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434312 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -69.158 Base-Backbone interact. energy: 0.159 local terms energy: -134.009811 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: 2.329 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -904.707525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.707525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.707525 (E_RNA) where: Base-Base interactions energy: -624.972 where: short stacking energy: -250.687 Base-Backbone interact. energy: -2.099 local terms energy: -277.636476 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -876.833032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.833032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.833032 (E_RNA) where: Base-Base interactions energy: -596.449 where: short stacking energy: -268.207 Base-Backbone interact. energy: 0.322 local terms energy: -280.705378 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -83.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -836.933566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.933566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.933566 (E_RNA) where: Base-Base interactions energy: -581.166 where: short stacking energy: -245.310 Base-Backbone interact. energy: -1.100 local terms energy: -254.668311 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -71.344 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -825.110185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.110185 (E_RNA) where: Base-Base interactions energy: -571.622 where: short stacking energy: -252.706 Base-Backbone interact. energy: -0.900 local terms energy: -252.588130 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -778.915859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.915859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.915859 (E_RNA) where: Base-Base interactions energy: -534.921 where: short stacking energy: -220.731 Base-Backbone interact. energy: -0.765 local terms energy: -243.229862 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -65.045 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -671.619727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.619727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.619727 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -194.275 Base-Backbone interact. energy: -2.026 local terms energy: -227.190850 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -57.732 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -639.535483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.535483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.535483 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -187.859 Base-Backbone interact. energy: 1.411 local terms energy: -238.419844 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -53.593 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -392.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.552420 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -124.631 Base-Backbone interact. energy: 1.543 local terms energy: -169.047378 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -328.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966839 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.203 local terms energy: -174.897592 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -295.386990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.386990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.386990 (E_RNA) where: Base-Base interactions energy: -130.559 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.516 local terms energy: -164.311245 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: 0.516 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -912.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.574976 (E_RNA) where: Base-Base interactions energy: -623.361 where: short stacking energy: -262.811 Base-Backbone interact. energy: -1.857 local terms energy: -287.357261 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -72.211 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -878.478781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.478781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.478781 (E_RNA) where: Base-Base interactions energy: -597.208 where: short stacking energy: -268.736 Base-Backbone interact. energy: 0.427 local terms energy: -281.697087 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -87.544 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -869.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.170028 (E_RNA) where: Base-Base interactions energy: -615.424 where: short stacking energy: -260.479 Base-Backbone interact. energy: 0.910 local terms energy: -254.655424 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -77.455 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -857.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.178902 (E_RNA) where: Base-Base interactions energy: -584.855 where: short stacking energy: -239.541 Base-Backbone interact. energy: 0.516 local terms energy: -272.840018 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -746.112228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.112228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.112228 (E_RNA) where: Base-Base interactions energy: -509.439 where: short stacking energy: -215.414 Base-Backbone interact. energy: 0.597 local terms energy: -237.269661 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -673.802966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.802966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.802966 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -198.547 Base-Backbone interact. energy: -0.319 local terms energy: -246.345404 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -51.898 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -650.721292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.721292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721292 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -179.012 Base-Backbone interact. energy: -1.108 local terms energy: -215.133049 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -446.303158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.303158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.303158 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -119.986 Base-Backbone interact. energy: -1.431 local terms energy: -181.170420 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -329.859268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859268 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.132 local terms energy: -177.775320 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -14.325 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -236.221340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.221340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.221340 (E_RNA) where: Base-Base interactions energy: -103.394 where: short stacking energy: -59.385 Base-Backbone interact. energy: -1.775 local terms energy: -131.051992 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: 5.518 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -902.207189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.207189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.207189 (E_RNA) where: Base-Base interactions energy: -619.835 where: short stacking energy: -248.068 Base-Backbone interact. energy: -2.914 local terms energy: -279.458169 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -71.023 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -894.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.409120 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -280.458 Base-Backbone interact. energy: -0.973 local terms energy: -279.697633 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -90.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -857.530811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.530811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.530811 (E_RNA) where: Base-Base interactions energy: -595.694 where: short stacking energy: -249.199 Base-Backbone interact. energy: 2.252 local terms energy: -264.089599 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -77.936 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -826.338247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.338247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.338247 (E_RNA) where: Base-Base interactions energy: -576.412 where: short stacking energy: -242.112 Base-Backbone interact. energy: -0.461 local terms energy: -249.466003 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -74.750 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -744.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.058806 (E_RNA) where: Base-Base interactions energy: -505.781 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.109 local terms energy: -238.168401 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -59.833 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -652.657951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.657951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.657951 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -183.467 Base-Backbone interact. energy: -0.503 local terms energy: -219.046853 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -56.458 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -631.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.503291 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -170.459 Base-Backbone interact. energy: -1.198 local terms energy: -225.648072 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -421.981529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.981529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.981529 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.116 local terms energy: -172.724928 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -17.564 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -326.886973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886973 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.610 local terms energy: -168.775481 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -6.504 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -231.387794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.387794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.387794 (E_RNA) where: Base-Base interactions energy: -95.801 where: short stacking energy: -78.198 Base-Backbone interact. energy: 4.465 local terms energy: -140.052027 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -2.952 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -908.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.676705 (E_RNA) where: Base-Base interactions energy: -619.085 where: short stacking energy: -261.534 Base-Backbone interact. energy: -1.740 local terms energy: -287.851752 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -885.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.771422 (E_RNA) where: Base-Base interactions energy: -605.928 where: short stacking energy: -268.844 Base-Backbone interact. energy: 0.923 local terms energy: -280.766349 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -84.644 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -876.430728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.430728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.430728 (E_RNA) where: Base-Base interactions energy: -602.667 where: short stacking energy: -255.744 Base-Backbone interact. energy: -0.547 local terms energy: -273.216028 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -849.073170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.073170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.073170 (E_RNA) where: Base-Base interactions energy: -581.722 where: short stacking energy: -246.559 Base-Backbone interact. energy: -1.325 local terms energy: -266.026918 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -76.986 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -734.396489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.396489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.396489 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.430 local terms energy: -228.538868 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -56.399 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -663.823102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.823102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.823102 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -195.127 Base-Backbone interact. energy: -0.520 local terms energy: -210.718442 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -652.223004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.223004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.223004 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.509 local terms energy: -216.713140 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.021 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -346.681105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681105 (E_RNA) where: Base-Base interactions energy: -178.344 where: short stacking energy: -99.645 Base-Backbone interact. energy: -0.494 local terms energy: -167.842582 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -4.182 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -316.361240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.361240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361240 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -90.874 Base-Backbone interact. energy: -0.616 local terms energy: -155.836274 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -23.311 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -219.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.857173 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.188 local terms energy: -129.458279 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 15.410 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -892.830606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.830606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.830606 (E_RNA) where: Base-Base interactions energy: -635.476 where: short stacking energy: -261.713 Base-Backbone interact. energy: -1.997 local terms energy: -255.358050 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -66.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -887.870953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.870953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.870953 (E_RNA) where: Base-Base interactions energy: -598.666 where: short stacking energy: -289.116 Base-Backbone interact. energy: -0.748 local terms energy: -288.457080 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -86.379 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -824.822610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.822610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.822610 (E_RNA) where: Base-Base interactions energy: -563.210 where: short stacking energy: -251.232 Base-Backbone interact. energy: -1.661 local terms energy: -259.951200 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -73.218 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -832.612376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.612376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.612376 (E_RNA) where: Base-Base interactions energy: -573.199 where: short stacking energy: -227.439 Base-Backbone interact. energy: -0.860 local terms energy: -258.553209 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -731.127457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.127457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.127457 (E_RNA) where: Base-Base interactions energy: -495.341 where: short stacking energy: -205.683 Base-Backbone interact. energy: -1.710 local terms energy: -234.076648 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -54.295 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -664.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.733006 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.158 local terms energy: -241.872731 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.624 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -632.649195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.649195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.649195 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -199.728 Base-Backbone interact. energy: 0.123 local terms energy: -209.788762 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -25.805 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -327.087065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.087065 (E_RNA) where: Base-Base interactions energy: -173.036 where: short stacking energy: -86.155 Base-Backbone interact. energy: 6.167 local terms energy: -160.218654 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: 2.085 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -404.796039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.796039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.796039 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.232 local terms energy: -161.808090 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -22.548 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -238.330018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.330018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.330018 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -74.320 Base-Backbone interact. energy: -1.470 local terms energy: -144.592522 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -29.231 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -910.182830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.182830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.182830 (E_RNA) where: Base-Base interactions energy: -629.217 where: short stacking energy: -260.731 Base-Backbone interact. energy: -2.266 local terms energy: -278.699261 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -70.758 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -881.849638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.849638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.849638 (E_RNA) where: Base-Base interactions energy: -603.642 where: short stacking energy: -276.641 Base-Backbone interact. energy: -2.116 local terms energy: -276.091736 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -84.883 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -844.600325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.600325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.600325 (E_RNA) where: Base-Base interactions energy: -586.926 where: short stacking energy: -246.311 Base-Backbone interact. energy: 0.281 local terms energy: -257.955314 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -76.112 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -802.101124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.101124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.101124 (E_RNA) where: Base-Base interactions energy: -553.702 where: short stacking energy: -220.908 Base-Backbone interact. energy: -1.502 local terms energy: -246.896699 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -65.902 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -750.893295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.893295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.893295 (E_RNA) where: Base-Base interactions energy: -513.208 where: short stacking energy: -223.279 Base-Backbone interact. energy: -0.804 local terms energy: -236.881364 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -604.401698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401698 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.852 local terms energy: -217.039912 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -46.870 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -588.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166064 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.364 local terms energy: -212.262601 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -40.357 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -329.258774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.258774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.258774 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -102.016 Base-Backbone interact. energy: 5.228 local terms energy: -165.561874 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -414.613982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.613982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.613982 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -128.812 Base-Backbone interact. energy: 0.477 local terms energy: -167.056996 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -18.653 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -224.418540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.418540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.418540 (E_RNA) where: Base-Base interactions energy: -79.939 where: short stacking energy: -62.085 Base-Backbone interact. energy: 0.286 local terms energy: -144.765508 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -30.110 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -916.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.498541 (E_RNA) where: Base-Base interactions energy: -639.406 where: short stacking energy: -273.441 Base-Backbone interact. energy: -0.282 local terms energy: -276.810442 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -77.591 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -891.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.716153 (E_RNA) where: Base-Base interactions energy: -609.261 where: short stacking energy: -266.211 Base-Backbone interact. energy: -0.396 local terms energy: -282.059407 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -84.209 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -846.877274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.877274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.877274 (E_RNA) where: Base-Base interactions energy: -580.105 where: short stacking energy: -243.940 Base-Backbone interact. energy: -1.719 local terms energy: -265.053256 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -76.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -824.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.489865 (E_RNA) where: Base-Base interactions energy: -558.967 where: short stacking energy: -244.024 Base-Backbone interact. energy: -0.313 local terms energy: -265.209528 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -80.615 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: 423 Temperature: 1.100000 Total energy: -776.872620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.872620 (E_RNA) where: Base-Base interactions energy: -536.937 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.459 local terms energy: -238.477045 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -69.571 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -620.326132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.326132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.326132 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -177.945 Base-Backbone interact. energy: -0.246 local terms energy: -202.616976 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -48.415 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.799626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799626 (E_RNA) where: Base-Base interactions energy: -375.636 where: short stacking energy: -148.435 Base-Backbone interact. energy: 0.215 local terms energy: -197.378985 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -352.082065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.082065 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -123.710 Base-Backbone interact. energy: 4.534 local terms energy: -168.454313 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -15.414 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -385.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.954439 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -119.953 Base-Backbone interact. energy: 2.720 local terms energy: -159.451089 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -18.976 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -245.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.086542 (E_RNA) where: Base-Base interactions energy: -115.604 where: short stacking energy: -67.153 Base-Backbone interact. energy: -1.889 local terms energy: -127.593973 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: 12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -908.130339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.130339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.130339 (E_RNA) where: Base-Base interactions energy: -607.845 where: short stacking energy: -288.057 Base-Backbone interact. energy: 0.123 local terms energy: -300.407967 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -92.237 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -885.304581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.304581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.304581 (E_RNA) where: Base-Base interactions energy: -618.678 where: short stacking energy: -259.677 Base-Backbone interact. energy: 0.123 local terms energy: -266.749672 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -67.639 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -826.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.916714 (E_RNA) where: Base-Base interactions energy: -574.258 where: short stacking energy: -252.399 Base-Backbone interact. energy: -0.553 local terms energy: -252.105794 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -75.341 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -824.634336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.634336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.634336 (E_RNA) where: Base-Base interactions energy: -565.594 where: short stacking energy: -242.983 Base-Backbone interact. energy: -2.336 local terms energy: -256.704243 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -755.874236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.874236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.874236 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -226.699 Base-Backbone interact. energy: -1.253 local terms energy: -237.393608 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -62.643 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: 424 Temperature: 1.150000 Total energy: -627.218600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.218600 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -182.374 Base-Backbone interact. energy: -0.904 local terms energy: -210.798605 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -47.525 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -633.381384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.381384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.381384 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -183.012 Base-Backbone interact. energy: -1.661 local terms energy: -204.173557 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -335.253130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.253130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253130 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -99.379 Base-Backbone interact. energy: -1.199 local terms energy: -168.774779 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -14.119 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -367.437973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437973 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -122.005 Base-Backbone interact. energy: 1.084 local terms energy: -154.236827 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -9.022 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -264.651414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.651414 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -83.357 Base-Backbone interact. energy: 1.023 local terms energy: -148.642861 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -12.888 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -891.146760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.146760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.146760 (E_RNA) where: Base-Base interactions energy: -606.551 where: short stacking energy: -279.337 Base-Backbone interact. energy: -0.844 local terms energy: -283.751483 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -80.927 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -866.200782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.200782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.200782 (E_RNA) where: Base-Base interactions energy: -605.249 where: short stacking energy: -250.304 Base-Backbone interact. energy: -1.042 local terms energy: -259.910195 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -38.030 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -828.024491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.024491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.024491 (E_RNA) where: Base-Base interactions energy: -561.936 where: short stacking energy: -250.207 Base-Backbone interact. energy: -0.099 local terms energy: -265.989985 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -33.335 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -841.044868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.044868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.044868 (E_RNA) where: Base-Base interactions energy: -586.057 where: short stacking energy: -253.099 Base-Backbone interact. energy: 1.195 local terms energy: -256.183005 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -735.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.792358 (E_RNA) where: Base-Base interactions energy: -493.639 where: short stacking energy: -220.598 Base-Backbone interact. energy: -1.425 local terms energy: -240.727999 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -63.477 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -637.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.048444 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -171.944 Base-Backbone interact. energy: -1.513 local terms energy: -228.461410 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -48.082 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -651.374888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.374888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.374888 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.993 local terms energy: -209.521025 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -47.136 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -402.165537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.165537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.165537 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -116.009 Base-Backbone interact. energy: 2.154 local terms energy: -180.380581 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -20.467 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: 425 Temperature: 1.300000 Total energy: -318.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339915 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.489 local terms energy: -162.287078 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -15.587 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -237.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.494918 (E_RNA) where: Base-Base interactions energy: -76.786 where: short stacking energy: -77.844 Base-Backbone interact. energy: 0.463 local terms energy: -161.172089 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: 4.906 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -885.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.203838 (E_RNA) where: Base-Base interactions energy: -598.469 where: short stacking energy: -275.070 Base-Backbone interact. energy: -1.314 local terms energy: -285.420601 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -82.964 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -903.284607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.284607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.284607 (E_RNA) where: Base-Base interactions energy: -624.766 where: short stacking energy: -273.510 Base-Backbone interact. energy: 0.297 local terms energy: -278.815372 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -77.665 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: 426 Temperature: 1.000000 Total energy: -858.681602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.681602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.681602 (E_RNA) where: Base-Base interactions energy: -583.706 where: short stacking energy: -245.302 Base-Backbone interact. energy: 0.618 local terms energy: -275.593492 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -73.483 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: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -817.110540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.110540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.110540 (E_RNA) where: Base-Base interactions energy: -549.348 where: short stacking energy: -254.930 Base-Backbone interact. energy: -1.094 local terms energy: -266.668633 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -72.205 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -761.790531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.790531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.790531 (E_RNA) where: Base-Base interactions energy: -527.056 where: short stacking energy: -221.335 Base-Backbone interact. energy: -0.484 local terms energy: -234.250662 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -40.993 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -603.484852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.484852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484852 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.748 local terms energy: -221.666652 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -45.204 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -640.160059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.160059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.160059 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -176.224 Base-Backbone interact. energy: 0.014 local terms energy: -219.739282 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -31.993 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -421.517214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.517214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.517214 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -123.371 Base-Backbone interact. energy: -1.407 local terms energy: -183.505969 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -14.955 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -322.057434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.057434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.057434 (E_RNA) where: Base-Base interactions energy: -179.381 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.837 local terms energy: -141.840030 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -210.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.149182 (E_RNA) where: Base-Base interactions energy: -70.177 where: short stacking energy: -53.079 Base-Backbone interact. energy: 0.352 local terms energy: -140.323509 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: 12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -886.592890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.592890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.592890 (E_RNA) where: Base-Base interactions energy: -607.998 where: short stacking energy: -265.682 Base-Backbone interact. energy: -1.360 local terms energy: -277.235028 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -82.659 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -889.579890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.579890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.579890 (E_RNA) where: Base-Base interactions energy: -630.794 where: short stacking energy: -269.795 Base-Backbone interact. energy: -1.275 local terms energy: -257.510701 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -72.947 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -849.949509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.949509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.949509 (E_RNA) where: Base-Base interactions energy: -593.115 where: short stacking energy: -252.387 Base-Backbone interact. energy: -1.258 local terms energy: -255.576635 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -75.122 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -814.628079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.628079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628079 (E_RNA) where: Base-Base interactions energy: -552.099 where: short stacking energy: -253.918 Base-Backbone interact. energy: 0.068 local terms energy: -262.597391 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -771.054013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.054013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.054013 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -218.394 Base-Backbone interact. energy: 0.864 local terms energy: -256.131607 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -654.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.488213 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -182.897 Base-Backbone interact. energy: -0.594 local terms energy: -210.154065 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -45.485 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -608.271305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271305 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -185.913 Base-Backbone interact. energy: 0.467 local terms energy: -196.158765 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -53.642 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: 427 Temperature: 1.250000 Total energy: -421.110107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.110107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110107 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.794 local terms energy: -179.918598 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -19.955 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -310.496302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.496302 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.426 local terms energy: -145.286778 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -213.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.046670 (E_RNA) where: Base-Base interactions energy: -80.508 where: short stacking energy: -64.737 Base-Backbone interact. energy: -1.234 local terms energy: -131.304473 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: 9.670 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -886.701842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.701842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.701842 (E_RNA) where: Base-Base interactions energy: -599.463 where: short stacking energy: -266.698 Base-Backbone interact. energy: -1.093 local terms energy: -286.145867 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -85.875 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -891.824728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.824728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.824728 (E_RNA) where: Base-Base interactions energy: -624.812 where: short stacking energy: -264.907 Base-Backbone interact. energy: -0.599 local terms energy: -266.413350 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -76.071 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -864.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.556724 (E_RNA) where: Base-Base interactions energy: -600.769 where: short stacking energy: -257.073 Base-Backbone interact. energy: -0.933 local terms energy: -262.854521 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -75.195 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -826.243063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.243063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.243063 (E_RNA) where: Base-Base interactions energy: -569.236 where: short stacking energy: -275.502 Base-Backbone interact. energy: 0.144 local terms energy: -257.150815 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -71.610 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -772.881705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.881705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.881705 (E_RNA) where: Base-Base interactions energy: -530.500 where: short stacking energy: -230.748 Base-Backbone interact. energy: -0.806 local terms energy: -241.575375 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -683.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.041982 (E_RNA) where: Base-Base interactions energy: -452.926 where: short stacking energy: -189.592 Base-Backbone interact. energy: -1.192 local terms energy: -228.924959 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -56.634 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -586.902159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902159 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -172.704 Base-Backbone interact. energy: -1.040 local terms energy: -225.985682 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -425.624646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624646 (E_RNA) where: Base-Base interactions energy: -237.491 where: short stacking energy: -120.558 Base-Backbone interact. energy: 1.202 local terms energy: -189.335669 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -21.636 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -321.536245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.536245 (E_RNA) where: Base-Base interactions energy: -170.670 where: short stacking energy: -100.043 Base-Backbone interact. energy: 0.340 local terms energy: -151.205995 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -13.768 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -224.479011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479011 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -67.775 Base-Backbone interact. energy: 1.542 local terms energy: -145.196618 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: 10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -896.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.185485 (E_RNA) where: Base-Base interactions energy: -611.111 where: short stacking energy: -263.787 Base-Backbone interact. energy: -1.302 local terms energy: -283.772138 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -84.952 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -869.352419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.352419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.352419 (E_RNA) where: Base-Base interactions energy: -591.557 where: short stacking energy: -252.925 Base-Backbone interact. energy: -0.927 local terms energy: -276.868369 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -79.917 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -863.196069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.196069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.196069 (E_RNA) where: Base-Base interactions energy: -598.722 where: short stacking energy: -241.928 Base-Backbone interact. energy: -0.395 local terms energy: -264.079974 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -71.096 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -788.360015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.360015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.360015 (E_RNA) where: Base-Base interactions energy: -538.819 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.867 local terms energy: -248.674136 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -64.898 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -753.760590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.760590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.760590 (E_RNA) where: Base-Base interactions energy: -508.555 where: short stacking energy: -226.427 Base-Backbone interact. energy: -0.841 local terms energy: -244.364951 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -67.876 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -668.632948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.632948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.632948 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.619 local terms energy: -215.205589 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -598.106333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106333 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -176.771 Base-Backbone interact. energy: 0.120 local terms energy: -234.701310 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -50.115 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -343.079931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.079931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079931 (E_RNA) where: Base-Base interactions energy: -174.841 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.226 local terms energy: -168.012896 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -8.159 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -380.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.605757 (E_RNA) where: Base-Base interactions energy: -219.794 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.877 local terms energy: -161.688713 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -8.428 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -205.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.250508 (E_RNA) where: Base-Base interactions energy: -58.281 where: short stacking energy: -44.679 Base-Backbone interact. energy: -2.835 local terms energy: -144.135221 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: 2.626 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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -894.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.684143 (E_RNA) where: Base-Base interactions energy: -595.921 where: short stacking energy: -259.185 Base-Backbone interact. energy: -1.197 local terms energy: -297.566016 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -869.948384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.948384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.948384 (E_RNA) where: Base-Base interactions energy: -594.122 where: short stacking energy: -246.618 Base-Backbone interact. energy: -1.325 local terms energy: -274.501311 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -73.483 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -851.655469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.655469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.655469 (E_RNA) where: Base-Base interactions energy: -593.957 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.433 local terms energy: -257.265221 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -70.394 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -815.272696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.272696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.272696 (E_RNA) where: Base-Base interactions energy: -547.291 where: short stacking energy: -227.439 Base-Backbone interact. energy: 0.313 local terms energy: -268.294251 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -69.675 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -745.427473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.427473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.427473 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -207.674 Base-Backbone interact. energy: -1.662 local terms energy: -263.898417 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -60.592 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -685.879130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.879130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.879130 (E_RNA) where: Base-Base interactions energy: -464.900 where: short stacking energy: -187.656 Base-Backbone interact. energy: 2.904 local terms energy: -223.883290 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -47.427 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -591.202096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202096 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.275 local terms energy: -198.384195 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -32.073 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -325.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.630572 (E_RNA) where: Base-Base interactions energy: -141.617 where: short stacking energy: -88.195 Base-Backbone interact. energy: -1.082 local terms energy: -182.931247 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -18.588 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -357.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.971253 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -109.071 Base-Backbone interact. energy: 1.316 local terms energy: -165.733067 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -225.964932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.964932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.964932 (E_RNA) where: Base-Base interactions energy: -85.945 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.742 local terms energy: -139.278042 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: 10.082 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -900.570375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.570375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.570375 (E_RNA) where: Base-Base interactions energy: -604.443 where: short stacking energy: -270.662 Base-Backbone interact. energy: 0.982 local terms energy: -297.109412 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -89.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -883.195073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.195073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.195073 (E_RNA) where: Base-Base interactions energy: -613.207 where: short stacking energy: -262.319 Base-Backbone interact. energy: -1.094 local terms energy: -268.894108 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -82.480 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: 431 Temperature: 1.000000 Total energy: -845.745874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.745874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.745874 (E_RNA) where: Base-Base interactions energy: -595.439 where: short stacking energy: -242.125 Base-Backbone interact. energy: -1.437 local terms energy: -248.869747 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -68.747 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -813.308298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.308298 (E_RNA) where: Base-Base interactions energy: -545.635 where: short stacking energy: -245.042 Base-Backbone interact. energy: -0.704 local terms energy: -266.969204 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -73.527 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -771.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.500805 (E_RNA) where: Base-Base interactions energy: -523.362 where: short stacking energy: -225.568 Base-Backbone interact. energy: -1.099 local terms energy: -247.039741 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -59.073 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -652.726656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.726656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.726656 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -181.771 Base-Backbone interact. energy: -2.846 local terms energy: -213.073332 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -612.468321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.468321 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -180.027 Base-Backbone interact. energy: -1.271 local terms energy: -221.829390 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -51.311 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -341.958050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.958050 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -108.767 Base-Backbone interact. energy: -1.477 local terms energy: -173.714967 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -20.269 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -351.136630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.136630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136630 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.444 local terms energy: -154.543585 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -0.209 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -241.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.667362 (E_RNA) where: Base-Base interactions energy: -103.934 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.952 local terms energy: -136.781252 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: 6.245 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -902.427547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.427547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.427547 (E_RNA) where: Base-Base interactions energy: -610.312 where: short stacking energy: -273.703 Base-Backbone interact. energy: -0.776 local terms energy: -291.338967 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -85.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -868.794211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.794211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.794211 (E_RNA) where: Base-Base interactions energy: -587.653 where: short stacking energy: -251.514 Base-Backbone interact. energy: 0.269 local terms energy: -281.410309 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -77.758 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -834.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.452249 (E_RNA) where: Base-Base interactions energy: -576.520 where: short stacking energy: -251.155 Base-Backbone interact. energy: 0.351 local terms energy: -258.283574 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -781.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.136989 (E_RNA) where: Base-Base interactions energy: -521.506 where: short stacking energy: -238.558 Base-Backbone interact. energy: 0.286 local terms energy: -259.916805 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -42.626 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -768.588969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.588969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.588969 (E_RNA) where: Base-Base interactions energy: -518.826 where: short stacking energy: -235.139 Base-Backbone interact. energy: -1.514 local terms energy: -248.249419 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -682.102742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.102742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.102742 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -182.800 Base-Backbone interact. energy: -1.273 local terms energy: -235.596515 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -47.319 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -604.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917929 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -176.762 Base-Backbone interact. energy: -1.792 local terms energy: -204.086017 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -45.746 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -344.952184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.952184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.952184 (E_RNA) where: Base-Base interactions energy: -165.808 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.115 local terms energy: -179.028444 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -7.074 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -328.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.700681 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -91.013 Base-Backbone interact. energy: -1.095 local terms energy: -172.248492 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -4.301 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -234.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.256350 (E_RNA) where: Base-Base interactions energy: -86.690 where: short stacking energy: -44.355 Base-Backbone interact. energy: -2.654 local terms energy: -144.912616 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -21.338 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: -909.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.376857 (E_RNA) where: Base-Base interactions energy: -613.683 where: short stacking energy: -276.678 Base-Backbone interact. energy: 0.151 local terms energy: -295.845264 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -91.285 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -849.152252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.152252 (E_RNA) where: Base-Base interactions energy: -591.818 where: short stacking energy: -240.480 Base-Backbone interact. energy: -2.157 local terms energy: -255.177792 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -74.370 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -868.002665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.002665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.002665 (E_RNA) where: Base-Base interactions energy: -596.404 where: short stacking energy: -266.736 Base-Backbone interact. energy: -0.796 local terms energy: -270.802660 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -826.096493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.096493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.096493 (E_RNA) where: Base-Base interactions energy: -587.535 where: short stacking energy: -260.595 Base-Backbone interact. energy: 0.155 local terms energy: -238.717292 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -767.860952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.860952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.860952 (E_RNA) where: Base-Base interactions energy: -519.391 where: short stacking energy: -226.858 Base-Backbone interact. energy: -1.249 local terms energy: -247.221134 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -660.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.054199 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -201.653 Base-Backbone interact. energy: 3.571 local terms energy: -216.227775 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -53.427 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -563.229093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229093 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.362 local terms energy: -203.337925 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -352.032944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.032944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.032944 (E_RNA) where: Base-Base interactions energy: -183.375 where: short stacking energy: -97.286 Base-Backbone interact. energy: -1.714 local terms energy: -166.944283 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -15.389 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -313.111555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.111555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.111555 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -79.282 Base-Backbone interact. energy: 0.122 local terms energy: -166.011545 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -12.151 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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -214.018394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.018394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.018394 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -55.748 Base-Backbone interact. energy: 1.219 local terms energy: -140.534399 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: 8.311 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -903.642818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.642818 (E_RNA) where: Base-Base interactions energy: -611.483 where: short stacking energy: -273.511 Base-Backbone interact. energy: -1.915 local terms energy: -290.244089 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -87.128 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -857.756067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.756067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.756067 (E_RNA) where: Base-Base interactions energy: -601.256 where: short stacking energy: -251.650 Base-Backbone interact. energy: -1.959 local terms energy: -254.540897 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -68.415 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -858.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.514664 (E_RNA) where: Base-Base interactions energy: -602.358 where: short stacking energy: -273.452 Base-Backbone interact. energy: -0.654 local terms energy: -255.502309 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -77.564 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -806.489750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.489750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.489750 (E_RNA) where: Base-Base interactions energy: -557.794 where: short stacking energy: -231.417 Base-Backbone interact. energy: -1.077 local terms energy: -247.618914 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -68.283 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -759.410693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.410693 (E_RNA) where: Base-Base interactions energy: -521.778 where: short stacking energy: -228.708 Base-Backbone interact. energy: -0.198 local terms energy: -237.434510 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -62.392 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: 434 Temperature: 1.150000 Total energy: -663.264873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.264873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.264873 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.756 local terms energy: -239.056791 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -45.415 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -601.573492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573492 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -183.314 Base-Backbone interact. energy: -0.919 local terms energy: -198.835375 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -53.250 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -340.324901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324901 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.944 local terms energy: -154.841453 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -5.260 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -316.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.766685 (E_RNA) where: Base-Base interactions energy: -161.036 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.736 local terms energy: -154.994866 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -9.431 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -258.816375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816375 (E_RNA) where: Base-Base interactions energy: -115.117 where: short stacking energy: -54.581 Base-Backbone interact. energy: 3.374 local terms energy: -147.072930 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: 5.367 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -908.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.567602 (E_RNA) where: Base-Base interactions energy: -609.645 where: short stacking energy: -267.584 Base-Backbone interact. energy: -1.262 local terms energy: -297.660165 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -85.385 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -897.196194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.196194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.196194 (E_RNA) where: Base-Base interactions energy: -619.302 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.982 local terms energy: -276.912238 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -81.380 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -835.206741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.206741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.206741 (E_RNA) where: Base-Base interactions energy: -578.981 where: short stacking energy: -237.144 Base-Backbone interact. energy: -0.652 local terms energy: -255.573895 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -784.818294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.818294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.818294 (E_RNA) where: Base-Base interactions energy: -527.333 where: short stacking energy: -236.458 Base-Backbone interact. energy: 0.812 local terms energy: -258.297080 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -765.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.847735 (E_RNA) where: Base-Base interactions energy: -518.888 where: short stacking energy: -206.335 Base-Backbone interact. energy: -1.026 local terms energy: -245.933792 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -57.324 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -692.092086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.092086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.092086 (E_RNA) where: Base-Base interactions energy: -474.671 where: short stacking energy: -197.117 Base-Backbone interact. energy: -1.698 local terms energy: -215.723149 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -584.249033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249033 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.783 local terms energy: -198.736704 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.457 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -362.157161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.157161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.157161 (E_RNA) where: Base-Base interactions energy: -181.622 where: short stacking energy: -100.756 Base-Backbone interact. energy: -2.530 local terms energy: -178.004981 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -6.119 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -350.360964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.360964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.360964 (E_RNA) where: Base-Base interactions energy: -183.482 where: short stacking energy: -91.578 Base-Backbone interact. energy: -3.735 local terms energy: -163.144260 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -293.623254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.623254 (E_RNA) where: Base-Base interactions energy: -132.216 where: short stacking energy: -74.221 Base-Backbone interact. energy: -1.375 local terms energy: -160.033028 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -10.180 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -892.147135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.147135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.147135 (E_RNA) where: Base-Base interactions energy: -618.474 where: short stacking energy: -266.082 Base-Backbone interact. energy: -2.966 local terms energy: -270.707205 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -75.269 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -884.167277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.167277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.167277 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -274.287 Base-Backbone interact. energy: -0.257 local terms energy: -291.096693 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -848.756994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.756994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.756994 (E_RNA) where: Base-Base interactions energy: -596.037 where: short stacking energy: -244.756 Base-Backbone interact. energy: 2.893 local terms energy: -255.613305 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -65.901 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -804.961901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.961901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.961901 (E_RNA) where: Base-Base interactions energy: -539.395 where: short stacking energy: -243.282 Base-Backbone interact. energy: -0.418 local terms energy: -265.149291 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -766.040925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.040925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.040925 (E_RNA) where: Base-Base interactions energy: -534.878 where: short stacking energy: -221.584 Base-Backbone interact. energy: 0.277 local terms energy: -231.439677 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -707.805128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.805128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.805128 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -211.649 Base-Backbone interact. energy: -0.078 local terms energy: -232.000789 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -591.451051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451051 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -163.130 Base-Backbone interact. energy: -2.280 local terms energy: -197.860233 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -43.495 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -334.778701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.778701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.778701 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -94.877 Base-Backbone interact. energy: -2.335 local terms energy: -162.150743 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: 2.516 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -346.994277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994277 (E_RNA) where: Base-Base interactions energy: -194.841 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.302 local terms energy: -151.851117 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -3.223 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -321.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111256 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -90.336 Base-Backbone interact. energy: 1.202 local terms energy: -160.653888 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -8.181 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -899.093607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.093607 (E_RNA) where: Base-Base interactions energy: -625.723 where: short stacking energy: -255.983 Base-Backbone interact. energy: -0.570 local terms energy: -272.799991 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -900.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.076052 (E_RNA) where: Base-Base interactions energy: -608.842 where: short stacking energy: -277.563 Base-Backbone interact. energy: -1.286 local terms energy: -289.948415 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -85.900 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -864.930910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.930910 (E_RNA) where: Base-Base interactions energy: -598.498 where: short stacking energy: -247.403 Base-Backbone interact. energy: 2.276 local terms energy: -268.708110 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -789.858045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.858045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.858045 (E_RNA) where: Base-Base interactions energy: -525.655 where: short stacking energy: -237.387 Base-Backbone interact. energy: 0.143 local terms energy: -264.345656 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -738.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.439946 (E_RNA) where: Base-Base interactions energy: -500.364 where: short stacking energy: -217.406 Base-Backbone interact. energy: -0.325 local terms energy: -237.750732 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -60.917 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -670.571680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.571680 (E_RNA) where: Base-Base interactions energy: -455.279 where: short stacking energy: -216.308 Base-Backbone interact. energy: -0.279 local terms energy: -215.013997 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -61.735 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -612.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642789 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -190.856 Base-Backbone interact. energy: -1.872 local terms energy: -208.063913 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -50.996 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -352.503074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.503074 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -112.902 Base-Backbone interact. energy: 1.403 local terms energy: -163.166497 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -20.014 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -327.210198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210198 (E_RNA) where: Base-Base interactions energy: -175.077 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.291 local terms energy: -151.841414 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -319.786611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.786611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.786611 (E_RNA) where: Base-Base interactions energy: -164.456 where: short stacking energy: -97.771 Base-Backbone interact. energy: -1.010 local terms energy: -154.321203 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -899.991579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.991579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.991579 (E_RNA) where: Base-Base interactions energy: -616.193 where: short stacking energy: -267.634 Base-Backbone interact. energy: -0.459 local terms energy: -283.339605 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -74.558 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -890.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.928139 (E_RNA) where: Base-Base interactions energy: -609.899 where: short stacking energy: -271.711 Base-Backbone interact. energy: -0.130 local terms energy: -280.899138 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -85.060 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -865.771790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.771790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.771790 (E_RNA) where: Base-Base interactions energy: -591.131 where: short stacking energy: -243.168 Base-Backbone interact. energy: -2.152 local terms energy: -272.488416 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -44.202 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -786.878118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.878118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.878118 (E_RNA) where: Base-Base interactions energy: -518.053 where: short stacking energy: -232.114 Base-Backbone interact. energy: -1.211 local terms energy: -267.614538 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -73.876 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -784.867559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867559 (E_RNA) where: Base-Base interactions energy: -547.253 where: short stacking energy: -234.301 Base-Backbone interact. energy: -0.468 local terms energy: -237.146656 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -660.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.027407 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -196.322 Base-Backbone interact. energy: -0.055 local terms energy: -207.358658 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -44.812 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: 438 Temperature: 1.200000 Total energy: -600.333097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333097 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -178.581 Base-Backbone interact. energy: 1.342 local terms energy: -201.331207 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -44.493 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -345.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.546609 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.446 local terms energy: -174.703224 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -324.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.006618 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -89.429 Base-Backbone interact. energy: -1.052 local terms energy: -165.633107 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -6.207 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -246.631230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631230 (E_RNA) where: Base-Base interactions energy: -111.470 where: short stacking energy: -69.674 Base-Backbone interact. energy: 1.072 local terms energy: -136.233269 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: 8.556 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -890.381661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.381661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.381661 (E_RNA) where: Base-Base interactions energy: -621.000 where: short stacking energy: -265.889 Base-Backbone interact. energy: -1.299 local terms energy: -268.083196 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -78.270 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -896.608212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.608212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.608212 (E_RNA) where: Base-Base interactions energy: -617.609 where: short stacking energy: -274.195 Base-Backbone interact. energy: -1.321 local terms energy: -277.678979 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -856.469247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.469247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.469247 (E_RNA) where: Base-Base interactions energy: -594.929 where: short stacking energy: -240.713 Base-Backbone interact. energy: -0.520 local terms energy: -261.020240 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -66.327 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -777.904867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.904867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.904867 (E_RNA) where: Base-Base interactions energy: -546.437 where: short stacking energy: -225.211 Base-Backbone interact. energy: -1.061 local terms energy: -230.406871 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -773.061189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.061189 (E_RNA) where: Base-Base interactions energy: -516.506 where: short stacking energy: -227.463 Base-Backbone interact. energy: -0.714 local terms energy: -255.841214 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -691.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.055246 (E_RNA) where: Base-Base interactions energy: -476.477 where: short stacking energy: -191.022 Base-Backbone interact. energy: -1.950 local terms energy: -212.628189 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -53.098 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -615.132807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132807 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -161.855 Base-Backbone interact. energy: -1.630 local terms energy: -214.369603 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -37.285 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -349.275376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.275376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.275376 (E_RNA) where: Base-Base interactions energy: -184.122 where: short stacking energy: -95.348 Base-Backbone interact. energy: -1.644 local terms energy: -163.509216 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -11.919 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: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -309.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126909 (E_RNA) where: Base-Base interactions energy: -146.952 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.123 local terms energy: -162.052008 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -222.448143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.448143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.448143 (E_RNA) where: Base-Base interactions energy: -88.853 where: short stacking energy: -57.956 Base-Backbone interact. energy: -2.289 local terms energy: -131.306047 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: 5.625 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -883.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.206586 (E_RNA) where: Base-Base interactions energy: -600.941 where: short stacking energy: -266.422 Base-Backbone interact. energy: -0.323 local terms energy: -281.942782 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -82.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -871.113879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.113879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.113879 (E_RNA) where: Base-Base interactions energy: -600.261 where: short stacking energy: -258.649 Base-Backbone interact. energy: -1.355 local terms energy: -269.498202 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -869.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.745140 (E_RNA) where: Base-Base interactions energy: -600.420 where: short stacking energy: -262.777 Base-Backbone interact. energy: -0.418 local terms energy: -268.907196 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -65.250 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -789.950295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.950295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.950295 (E_RNA) where: Base-Base interactions energy: -543.749 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.655 local terms energy: -245.546297 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -66.281 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -710.676812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.676812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.676812 (E_RNA) where: Base-Base interactions energy: -471.284 where: short stacking energy: -202.602 Base-Backbone interact. energy: 0.271 local terms energy: -239.663387 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -59.763 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -727.826115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.826115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.826115 (E_RNA) where: Base-Base interactions energy: -519.337 where: short stacking energy: -208.914 Base-Backbone interact. energy: -1.315 local terms energy: -207.173991 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -598.651335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651335 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -177.193 Base-Backbone interact. energy: 0.493 local terms energy: -208.666933 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -44.463 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -353.794414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794414 (E_RNA) where: Base-Base interactions energy: -182.485 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.660 local terms energy: -170.650020 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -290.468507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.468507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468507 (E_RNA) where: Base-Base interactions energy: -162.410 where: short stacking energy: -80.388 Base-Backbone interact. energy: -2.594 local terms energy: -125.464166 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: 2.317 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -237.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.749550 (E_RNA) where: Base-Base interactions energy: -100.499 where: short stacking energy: -72.278 Base-Backbone interact. energy: -1.830 local terms energy: -135.420704 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 8.595 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -896.615739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.615739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.615739 (E_RNA) where: Base-Base interactions energy: -599.716 where: short stacking energy: -273.123 Base-Backbone interact. energy: -0.753 local terms energy: -296.147260 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -86.451 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -887.368330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.368330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.368330 (E_RNA) where: Base-Base interactions energy: -605.910 where: short stacking energy: -258.806 Base-Backbone interact. energy: -1.086 local terms energy: -280.372470 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -69.779 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -863.202556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.202556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.202556 (E_RNA) where: Base-Base interactions energy: -594.810 where: short stacking energy: -258.549 Base-Backbone interact. energy: 0.755 local terms energy: -269.147610 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -80.575 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -761.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.280386 (E_RNA) where: Base-Base interactions energy: -526.284 where: short stacking energy: -234.324 Base-Backbone interact. energy: -1.122 local terms energy: -233.873932 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -729.450400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.450400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.450400 (E_RNA) where: Base-Base interactions energy: -509.883 where: short stacking energy: -212.315 Base-Backbone interact. energy: 1.676 local terms energy: -221.243661 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -57.982 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -735.915382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.915382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.915382 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -224.330 Base-Backbone interact. energy: -0.233 local terms energy: -228.505997 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -631.637819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.637819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.637819 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -174.607 Base-Backbone interact. energy: 0.633 local terms energy: -219.914985 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.934 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -381.941114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941114 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -99.267 Base-Backbone interact. energy: 1.250 local terms energy: -176.066711 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -13.395 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -355.471505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.471505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.471505 (E_RNA) where: Base-Base interactions energy: -200.916 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.474 local terms energy: -154.081323 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -15.347 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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -216.688539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.688539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.688539 (E_RNA) where: Base-Base interactions energy: -77.111 where: short stacking energy: -67.666 Base-Backbone interact. energy: 0.762 local terms energy: -140.339436 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: 5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -901.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.045621 (E_RNA) where: Base-Base interactions energy: -627.205 where: short stacking energy: -261.015 Base-Backbone interact. energy: -0.997 local terms energy: -272.844243 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -76.011 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -872.421425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.421425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.421425 (E_RNA) where: Base-Base interactions energy: -596.343 where: short stacking energy: -262.940 Base-Backbone interact. energy: -0.572 local terms energy: -275.505739 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -79.257 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -860.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.857367 (E_RNA) where: Base-Base interactions energy: -578.428 where: short stacking energy: -274.956 Base-Backbone interact. energy: -0.931 local terms energy: -281.498538 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -84.834 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -774.183155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.183155 (E_RNA) where: Base-Base interactions energy: -522.427 where: short stacking energy: -222.970 Base-Backbone interact. energy: -2.133 local terms energy: -249.623662 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -52.547 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -765.702082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.702082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.702082 (E_RNA) where: Base-Base interactions energy: -514.295 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.921 local terms energy: -250.486152 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -68.562 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -716.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.590430 (E_RNA) where: Base-Base interactions energy: -480.091 where: short stacking energy: -199.206 Base-Backbone interact. energy: -1.457 local terms energy: -235.042356 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -55.397 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -601.495329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495329 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -179.236 Base-Backbone interact. energy: 1.742 local terms energy: -192.223154 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -45.872 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -366.069396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.069396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.069396 (E_RNA) where: Base-Base interactions energy: -192.563 where: short stacking energy: -121.954 Base-Backbone interact. energy: -1.486 local terms energy: -172.020954 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -14.714 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -345.446105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446105 (E_RNA) where: Base-Base interactions energy: -165.125 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.190 local terms energy: -180.131378 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -13.691 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -232.921781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.921781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.921781 (E_RNA) where: Base-Base interactions energy: -81.398 where: short stacking energy: -48.620 Base-Backbone interact. energy: 4.087 local terms energy: -155.611695 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -1.174 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -908.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.658534 (E_RNA) where: Base-Base interactions energy: -635.459 where: short stacking energy: -269.150 Base-Backbone interact. energy: 0.061 local terms energy: -273.260196 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -870.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.705628 (E_RNA) where: Base-Base interactions energy: -594.433 where: short stacking energy: -244.920 Base-Backbone interact. energy: -2.106 local terms energy: -274.166906 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -80.540 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -865.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.976795 (E_RNA) where: Base-Base interactions energy: -575.287 where: short stacking energy: -262.599 Base-Backbone interact. energy: -1.149 local terms energy: -289.540683 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -85.194 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -784.003510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.003510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.003510 (E_RNA) where: Base-Base interactions energy: -533.758 where: short stacking energy: -237.866 Base-Backbone interact. energy: -0.176 local terms energy: -250.069733 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -748.589171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.589171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.589171 (E_RNA) where: Base-Base interactions energy: -516.811 where: short stacking energy: -229.630 Base-Backbone interact. energy: 1.357 local terms energy: -233.135148 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -60.568 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -746.357268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.357268 (E_RNA) where: Base-Base interactions energy: -516.430 where: short stacking energy: -217.547 Base-Backbone interact. energy: 1.846 local terms energy: -231.773173 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -646.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.566147 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -198.517 Base-Backbone interact. energy: -1.998 local terms energy: -223.935516 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -57.701 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -385.944639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944639 (E_RNA) where: Base-Base interactions energy: -198.749 where: short stacking energy: -109.635 Base-Backbone interact. energy: -1.294 local terms energy: -185.902107 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -11.023 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -284.081754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.081754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081754 (E_RNA) where: Base-Base interactions energy: -125.592 where: short stacking energy: -89.528 Base-Backbone interact. energy: 0.984 local terms energy: -159.473642 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -224.803215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803215 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.340 local terms energy: -143.348687 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: 7.694 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -912.641930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.641930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.641930 (E_RNA) where: Base-Base interactions energy: -639.468 where: short stacking energy: -257.147 Base-Backbone interact. energy: -1.262 local terms energy: -271.911957 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -875.667123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.667123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.667123 (E_RNA) where: Base-Base interactions energy: -591.015 where: short stacking energy: -273.051 Base-Backbone interact. energy: -0.376 local terms energy: -284.275905 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -80.198 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -837.496422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.496422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.496422 (E_RNA) where: Base-Base interactions energy: -582.079 where: short stacking energy: -260.345 Base-Backbone interact. energy: -2.116 local terms energy: -253.302124 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -69.746 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -862.904736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.904736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.904736 (E_RNA) where: Base-Base interactions energy: -593.183 where: short stacking energy: -273.878 Base-Backbone interact. energy: 2.059 local terms energy: -271.781249 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -83.099 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -744.600983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.600983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.600983 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -214.522 Base-Backbone interact. energy: -0.911 local terms energy: -247.644710 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -709.163549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.163549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.163549 (E_RNA) where: Base-Base interactions energy: -488.295 where: short stacking energy: -200.149 Base-Backbone interact. energy: -0.317 local terms energy: -220.551891 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -601.226787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226787 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -166.579 Base-Backbone interact. energy: -1.289 local terms energy: -217.438531 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -45.649 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -387.366501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366501 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.387 local terms energy: -164.514377 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -19.686 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -307.680151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.680151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.680151 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -103.580 Base-Backbone interact. energy: 1.549 local terms energy: -163.208064 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -12.824 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -232.080553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080553 (E_RNA) where: Base-Base interactions energy: -88.299 where: short stacking energy: -55.568 Base-Backbone interact. energy: -1.076 local terms energy: -142.705549 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 4.192 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -911.850720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.850720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.850720 (E_RNA) where: Base-Base interactions energy: -637.532 where: short stacking energy: -274.917 Base-Backbone interact. energy: -0.407 local terms energy: -273.911483 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -73.708 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -879.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.153444 (E_RNA) where: Base-Base interactions energy: -596.742 where: short stacking energy: -247.499 Base-Backbone interact. energy: -2.531 local terms energy: -279.880211 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -80.756 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -832.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.640926 (E_RNA) where: Base-Base interactions energy: -578.913 where: short stacking energy: -240.216 Base-Backbone interact. energy: -0.396 local terms energy: -253.331186 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -64.877 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -864.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.805538 (E_RNA) where: Base-Base interactions energy: -593.734 where: short stacking energy: -271.244 Base-Backbone interact. energy: 1.557 local terms energy: -272.629007 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -85.057 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -749.174607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.174607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.174607 (E_RNA) where: Base-Base interactions energy: -506.079 where: short stacking energy: -220.507 Base-Backbone interact. energy: -1.319 local terms energy: -241.776080 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -756.555390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.555390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.555390 (E_RNA) where: Base-Base interactions energy: -506.548 where: short stacking energy: -218.760 Base-Backbone interact. energy: -0.770 local terms energy: -249.237678 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -69.346 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -581.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967708 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.411 local terms energy: -204.556437 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -39.670 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -390.116636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116636 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -125.146 Base-Backbone interact. energy: -1.745 local terms energy: -186.963054 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -280.658301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658301 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -70.486 Base-Backbone interact. energy: -0.300 local terms energy: -147.071123 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -0.098 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -218.460385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.460385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.460385 (E_RNA) where: Base-Base interactions energy: -80.604 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.703 local terms energy: -138.559557 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: 7.153 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -883.098076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.098076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.098076 (E_RNA) where: Base-Base interactions energy: -596.115 where: short stacking energy: -261.218 Base-Backbone interact. energy: -1.118 local terms energy: -285.865871 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -892.033600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.033600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.033600 (E_RNA) where: Base-Base interactions energy: -623.157 where: short stacking energy: -253.121 Base-Backbone interact. energy: -0.148 local terms energy: -268.728808 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -67.890 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -857.955323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.955323 (E_RNA) where: Base-Base interactions energy: -589.112 where: short stacking energy: -257.773 Base-Backbone interact. energy: -0.229 local terms energy: -268.614001 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -72.822 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -831.379048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.379048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.379048 (E_RNA) where: Base-Base interactions energy: -584.018 where: short stacking energy: -246.406 Base-Backbone interact. energy: 0.344 local terms energy: -247.704648 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -763.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.348061 (E_RNA) where: Base-Base interactions energy: -506.667 where: short stacking energy: -212.881 Base-Backbone interact. energy: 1.172 local terms energy: -257.852682 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -726.692585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.692585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.692585 (E_RNA) where: Base-Base interactions energy: -512.686 where: short stacking energy: -206.530 Base-Backbone interact. energy: 1.529 local terms energy: -215.535210 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -560.324325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324325 (E_RNA) where: Base-Base interactions energy: -356.655 where: short stacking energy: -176.774 Base-Backbone interact. energy: -1.503 local terms energy: -202.166510 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -42.191 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -382.295432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.295432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.295432 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -107.486 Base-Backbone interact. energy: -1.138 local terms energy: -161.278274 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -259.358241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.358241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.358241 (E_RNA) where: Base-Base interactions energy: -115.825 where: short stacking energy: -77.708 Base-Backbone interact. energy: 0.845 local terms energy: -144.378652 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: 5.399 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -266.552438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.552438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.552438 (E_RNA) where: Base-Base interactions energy: -125.837 where: short stacking energy: -89.393 Base-Backbone interact. energy: 0.095 local terms energy: -140.809871 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -3.486 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -892.427913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.427913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.427913 (E_RNA) where: Base-Base interactions energy: -623.579 where: short stacking energy: -268.292 Base-Backbone interact. energy: -0.469 local terms energy: -268.380093 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -876.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.508771 (E_RNA) where: Base-Base interactions energy: -617.650 where: short stacking energy: -251.401 Base-Backbone interact. energy: -2.559 local terms energy: -256.299926 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -843.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.876606 (E_RNA) where: Base-Base interactions energy: -593.498 where: short stacking energy: -241.253 Base-Backbone interact. energy: -1.491 local terms energy: -248.887578 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -68.267 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -821.622577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.622577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.622577 (E_RNA) where: Base-Base interactions energy: -589.230 where: short stacking energy: -241.623 Base-Backbone interact. energy: 3.640 local terms energy: -236.032057 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -64.184 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -763.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.009433 (E_RNA) where: Base-Base interactions energy: -514.658 where: short stacking energy: -226.735 Base-Backbone interact. energy: 0.514 local terms energy: -248.865045 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -67.833 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -727.515044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.515044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.515044 (E_RNA) where: Base-Base interactions energy: -505.368 where: short stacking energy: -203.621 Base-Backbone interact. energy: 0.964 local terms energy: -223.111161 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -48.199 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -563.137455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137455 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -161.275 Base-Backbone interact. energy: -1.641 local terms energy: -206.045555 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -38.834 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: 447 Temperature: 1.250000 Total energy: -406.971038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.971038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.971038 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -117.303 Base-Backbone interact. energy: -1.176 local terms energy: -185.581449 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -31.727 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -261.756113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.756113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.756113 (E_RNA) where: Base-Base interactions energy: -115.543 where: short stacking energy: -75.632 Base-Backbone interact. energy: -1.476 local terms energy: -144.737278 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -8.752 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -260.934310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.934310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.934310 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -69.737 Base-Backbone interact. energy: -1.460 local terms energy: -131.622760 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: 3.327 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -897.535679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.535679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.535679 (E_RNA) where: Base-Base interactions energy: -622.916 where: short stacking energy: -258.029 Base-Backbone interact. energy: 1.822 local terms energy: -276.441869 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -80.310 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -893.285837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.285837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.285837 (E_RNA) where: Base-Base interactions energy: -621.152 where: short stacking energy: -272.820 Base-Backbone interact. energy: -0.220 local terms energy: -271.913290 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -73.985 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -847.381774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.381774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.381774 (E_RNA) where: Base-Base interactions energy: -586.059 where: short stacking energy: -246.548 Base-Backbone interact. energy: 0.003 local terms energy: -261.325346 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -69.493 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -806.952908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.952908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.952908 (E_RNA) where: Base-Base interactions energy: -542.184 where: short stacking energy: -252.541 Base-Backbone interact. energy: 2.322 local terms energy: -267.091155 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -84.282 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -778.077979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.077979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.077979 (E_RNA) where: Base-Base interactions energy: -537.345 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.980 local terms energy: -239.753003 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -723.798841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.798841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.798841 (E_RNA) where: Base-Base interactions energy: -494.102 where: short stacking energy: -221.932 Base-Backbone interact. energy: -1.242 local terms energy: -228.454690 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -58.090 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -610.119269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119269 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.825 local terms energy: -208.928828 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -362.590627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590627 (E_RNA) where: Base-Base interactions energy: -196.803 where: short stacking energy: -105.392 Base-Backbone interact. energy: -0.722 local terms energy: -165.066140 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -234.588271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588271 (E_RNA) where: Base-Base interactions energy: -83.689 where: short stacking energy: -72.356 Base-Backbone interact. energy: -1.651 local terms energy: -149.248159 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -0.436 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -213.108097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.108097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.108097 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -50.635 Base-Backbone interact. energy: 5.860 local terms energy: -150.454460 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: 1.461 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -922.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.974543 (E_RNA) where: Base-Base interactions energy: -624.691 where: short stacking energy: -276.923 Base-Backbone interact. energy: -0.672 local terms energy: -297.611579 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -82.503 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -889.095307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.095307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.095307 (E_RNA) where: Base-Base interactions energy: -631.622 where: short stacking energy: -257.165 Base-Backbone interact. energy: -1.570 local terms energy: -255.903316 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -73.354 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -852.844852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.844852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.844852 (E_RNA) where: Base-Base interactions energy: -574.885 where: short stacking energy: -244.551 Base-Backbone interact. energy: -1.752 local terms energy: -276.207477 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -68.951 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -781.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.305142 (E_RNA) where: Base-Base interactions energy: -522.664 where: short stacking energy: -234.867 Base-Backbone interact. energy: 1.428 local terms energy: -260.068874 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -69.920 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -798.870273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.870273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.870273 (E_RNA) where: Base-Base interactions energy: -536.494 where: short stacking energy: -252.901 Base-Backbone interact. energy: 3.368 local terms energy: -265.744723 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -76.005 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -734.046683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.046683 (E_RNA) where: Base-Base interactions energy: -504.541 where: short stacking energy: -237.774 Base-Backbone interact. energy: -0.435 local terms energy: -229.071246 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -64.669 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -617.407323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.407323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.407323 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.136 local terms energy: -221.884152 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -410.528336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.528336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.528336 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.208 local terms energy: -167.121498 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -22.119 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -252.168138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.168138 (E_RNA) where: Base-Base interactions energy: -99.135 where: short stacking energy: -69.755 Base-Backbone interact. energy: -1.491 local terms energy: -151.542548 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: 2.936 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -222.435507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.435507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.435507 (E_RNA) where: Base-Base interactions energy: -86.110 where: short stacking energy: -73.306 Base-Backbone interact. energy: 4.749 local terms energy: -141.074912 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -14.379 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -899.296123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.296123 (E_RNA) where: Base-Base interactions energy: -612.726 where: short stacking energy: -254.961 Base-Backbone interact. energy: -1.549 local terms energy: -285.021633 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -73.124 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -869.445218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.445218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.445218 (E_RNA) where: Base-Base interactions energy: -596.070 where: short stacking energy: -262.172 Base-Backbone interact. energy: -2.357 local terms energy: -271.018253 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -79.207 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -841.062292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.062292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.062292 (E_RNA) where: Base-Base interactions energy: -588.614 where: short stacking energy: -250.202 Base-Backbone interact. energy: 0.253 local terms energy: -252.700859 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -64.962 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -779.611707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.611707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.611707 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.531 local terms energy: -240.904202 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -38.179 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: 450 Temperature: 1.100000 Total energy: -790.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576025 (E_RNA) where: Base-Base interactions energy: -529.683 where: short stacking energy: -251.068 Base-Backbone interact. energy: -1.055 local terms energy: -259.837438 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -38.025 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -714.902745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.902745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.902745 (E_RNA) where: Base-Base interactions energy: -483.144 where: short stacking energy: -201.437 Base-Backbone interact. energy: 1.460 local terms energy: -233.218368 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -618.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.331408 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -178.262 Base-Backbone interact. energy: -1.315 local terms energy: -202.540666 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -43.485 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -359.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.773715 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -102.497 Base-Backbone interact. energy: -1.196 local terms energy: -164.551768 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -13.270 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -232.349790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.349790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.349790 (E_RNA) where: Base-Base interactions energy: -77.518 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.226 local terms energy: -154.606175 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: 6.385 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -256.079137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.079137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.079137 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -66.992 Base-Backbone interact. energy: 0.686 local terms energy: -152.163559 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -915.669893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.669893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.669893 (E_RNA) where: Base-Base interactions energy: -635.739 where: short stacking energy: -259.041 Base-Backbone interact. energy: -1.515 local terms energy: -278.416281 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -70.420 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -874.566261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.566261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.566261 (E_RNA) where: Base-Base interactions energy: -599.954 where: short stacking energy: -259.685 Base-Backbone interact. energy: 0.203 local terms energy: -274.815070 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -79.268 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -848.969606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.969606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.969606 (E_RNA) where: Base-Base interactions energy: -591.387 where: short stacking energy: -258.418 Base-Backbone interact. energy: 0.041 local terms energy: -257.623515 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -775.403765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.403765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.403765 (E_RNA) where: Base-Base interactions energy: -528.496 where: short stacking energy: -229.805 Base-Backbone interact. energy: -2.152 local terms energy: -244.755443 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -781.164887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.164887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.164887 (E_RNA) where: Base-Base interactions energy: -526.359 where: short stacking energy: -244.675 Base-Backbone interact. energy: 2.145 local terms energy: -256.951046 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -66.560 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: 451 Temperature: 1.150000 Total energy: -721.328370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.328370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.328370 (E_RNA) where: Base-Base interactions energy: -486.489 where: short stacking energy: -217.645 Base-Backbone interact. energy: 0.103 local terms energy: -234.942436 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -69.601 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -649.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.438926 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -190.176 Base-Backbone interact. energy: 0.149 local terms energy: -230.970778 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -52.342 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -340.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.955668 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -105.781 Base-Backbone interact. energy: 1.783 local terms energy: -158.101806 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -15.857 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -234.783894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.783894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.783894 (E_RNA) where: Base-Base interactions energy: -94.071 where: short stacking energy: -72.654 Base-Backbone interact. energy: -1.156 local terms energy: -139.556938 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -248.788405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.788405 (E_RNA) where: Base-Base interactions energy: -83.036 where: short stacking energy: -83.036 Base-Backbone interact. energy: -0.818 local terms energy: -164.934032 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -12.799 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -898.677381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.677381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.677381 (E_RNA) where: Base-Base interactions energy: -623.375 where: short stacking energy: -253.672 Base-Backbone interact. energy: -1.079 local terms energy: -274.223417 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -75.052 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: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -883.350087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.350087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350087 (E_RNA) where: Base-Base interactions energy: -609.299 where: short stacking energy: -268.487 Base-Backbone interact. energy: -2.495 local terms energy: -271.555380 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -81.316 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -857.515388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.515388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.515388 (E_RNA) where: Base-Base interactions energy: -588.164 where: short stacking energy: -248.423 Base-Backbone interact. energy: -0.198 local terms energy: -269.153181 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -785.784111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.784111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.784111 (E_RNA) where: Base-Base interactions energy: -537.993 where: short stacking energy: -225.343 Base-Backbone interact. energy: -1.023 local terms energy: -246.768724 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -822.432090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.432090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.432090 (E_RNA) where: Base-Base interactions energy: -561.803 where: short stacking energy: -263.626 Base-Backbone interact. energy: -0.162 local terms energy: -260.467276 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -733.508955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.508955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.508955 (E_RNA) where: Base-Base interactions energy: -490.258 where: short stacking energy: -191.453 Base-Backbone interact. energy: -0.547 local terms energy: -242.703736 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -58.757 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: 452 Temperature: 1.200000 Total energy: -662.985846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985846 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -194.476 Base-Backbone interact. energy: -0.864 local terms energy: -233.192131 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -58.017 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -363.967565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.967565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967565 (E_RNA) where: Base-Base interactions energy: -186.920 where: short stacking energy: -117.729 Base-Backbone interact. energy: -1.070 local terms energy: -175.977876 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -15.269 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -252.909224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.909224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.909224 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -77.784 Base-Backbone interact. energy: 1.391 local terms energy: -140.388269 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: 7.471 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -227.236289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.236289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.236289 (E_RNA) where: Base-Base interactions energy: -78.437 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.168 local terms energy: -148.631398 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -884.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.303904 (E_RNA) where: Base-Base interactions energy: -615.495 where: short stacking energy: -247.616 Base-Backbone interact. energy: -1.374 local terms energy: -267.434846 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -66.738 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -894.093781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.093781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.093781 (E_RNA) where: Base-Base interactions energy: -618.806 where: short stacking energy: -272.503 Base-Backbone interact. energy: -0.663 local terms energy: -274.625133 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -77.841 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -881.720246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.720246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.720246 (E_RNA) where: Base-Base interactions energy: -605.772 where: short stacking energy: -266.190 Base-Backbone interact. energy: -0.555 local terms energy: -275.393993 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -83.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -845.365106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.365106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.365106 (E_RNA) where: Base-Base interactions energy: -583.067 where: short stacking energy: -259.999 Base-Backbone interact. energy: -1.203 local terms energy: -261.095337 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -80.913 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -752.273841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.273841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.273841 (E_RNA) where: Base-Base interactions energy: -506.421 where: short stacking energy: -229.790 Base-Backbone interact. energy: 0.714 local terms energy: -246.566645 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -67.388 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -732.433291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.433291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.433291 (E_RNA) where: Base-Base interactions energy: -502.485 where: short stacking energy: -195.087 Base-Backbone interact. energy: 1.190 local terms energy: -231.138456 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -55.266 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -628.460154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.460154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.460154 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -176.235 Base-Backbone interact. energy: -1.247 local terms energy: -232.409640 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -336.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050818 (E_RNA) where: Base-Base interactions energy: -166.264 where: short stacking energy: -98.352 Base-Backbone interact. energy: -1.642 local terms energy: -168.144446 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -16.007 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -312.334977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.334977 (E_RNA) where: Base-Base interactions energy: -140.130 where: short stacking energy: -95.796 Base-Backbone interact. energy: 4.137 local terms energy: -176.341621 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -15.329 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -220.903707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.903707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.903707 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -61.101 Base-Backbone interact. energy: -1.163 local terms energy: -132.634716 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.148 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -884.702514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.702514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.702514 (E_RNA) where: Base-Base interactions energy: -605.428 where: short stacking energy: -246.161 Base-Backbone interact. energy: -1.145 local terms energy: -278.129595 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -70.181 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -895.304446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.304446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.304446 (E_RNA) where: Base-Base interactions energy: -622.883 where: short stacking energy: -260.723 Base-Backbone interact. energy: -0.998 local terms energy: -271.424153 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -76.375 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -857.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.157260 (E_RNA) where: Base-Base interactions energy: -584.021 where: short stacking energy: -255.387 Base-Backbone interact. energy: -0.906 local terms energy: -272.229977 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -81.053 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -837.944326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.944326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.944326 (E_RNA) where: Base-Base interactions energy: -553.584 where: short stacking energy: -250.568 Base-Backbone interact. energy: 0.136 local terms energy: -284.496901 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -83.431 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -769.816258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.816258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.816258 (E_RNA) where: Base-Base interactions energy: -522.061 where: short stacking energy: -234.636 Base-Backbone interact. energy: -0.958 local terms energy: -246.797361 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -73.581 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -734.011977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.011977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.011977 (E_RNA) where: Base-Base interactions energy: -493.466 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.935 local terms energy: -239.611009 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -39.998 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -637.480517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.480517 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -188.194 Base-Backbone interact. energy: 0.279 local terms energy: -211.858171 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -57.514 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -316.618201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618201 (E_RNA) where: Base-Base interactions energy: -141.874 where: short stacking energy: -102.538 Base-Backbone interact. energy: 3.391 local terms energy: -178.135398 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -291.137747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.137747 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -98.047 Base-Backbone interact. energy: 1.156 local terms energy: -151.025196 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 0.090 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: 454 Temperature: 1.350000 Total energy: -216.886655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886655 (E_RNA) where: Base-Base interactions energy: -74.702 where: short stacking energy: -62.882 Base-Backbone interact. energy: -0.758 local terms energy: -141.426819 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: 12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -896.112717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.112717 (E_RNA) where: Base-Base interactions energy: -626.641 where: short stacking energy: -268.222 Base-Backbone interact. energy: -1.398 local terms energy: -268.073981 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -891.003019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.003019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.003019 (E_RNA) where: Base-Base interactions energy: -616.150 where: short stacking energy: -252.652 Base-Backbone interact. energy: -1.404 local terms energy: -273.448707 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -41.072 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -835.286731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.286731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.286731 (E_RNA) where: Base-Base interactions energy: -561.198 where: short stacking energy: -259.358 Base-Backbone interact. energy: 0.088 local terms energy: -274.177031 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -849.384049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.384049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.384049 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -265.419 Base-Backbone interact. energy: -0.959 local terms energy: -277.316845 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -85.552 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -761.631844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.631844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.631844 (E_RNA) where: Base-Base interactions energy: -518.832 where: short stacking energy: -218.246 Base-Backbone interact. energy: -1.670 local terms energy: -241.130566 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -708.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.820247 (E_RNA) where: Base-Base interactions energy: -474.493 where: short stacking energy: -195.129 Base-Backbone interact. energy: -3.040 local terms energy: -231.287487 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -55.701 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -649.757861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.757861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.757861 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -187.452 Base-Backbone interact. energy: 2.765 local terms energy: -220.229717 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.802 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -353.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641762 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.673 local terms energy: -167.919491 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -303.743195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.743195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.743195 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -93.212 Base-Backbone interact. energy: -1.107 local terms energy: -151.019835 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -1.754 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -238.190797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.190797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.190797 (E_RNA) where: Base-Base interactions energy: -88.400 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.060 local terms energy: -149.730921 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -2.411 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -879.871879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.871879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.871879 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -263.335 Base-Backbone interact. energy: -0.420 local terms energy: -261.560009 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -30.865 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -876.376945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.376945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.376945 (E_RNA) where: Base-Base interactions energy: -607.487 where: short stacking energy: -246.962 Base-Backbone interact. energy: -2.988 local terms energy: -265.902278 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -845.577428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.577428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.577428 (E_RNA) where: Base-Base interactions energy: -567.489 where: short stacking energy: -261.838 Base-Backbone interact. energy: -0.312 local terms energy: -277.776587 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -80.122 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: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -828.538309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.538309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.538309 (E_RNA) where: Base-Base interactions energy: -568.114 where: short stacking energy: -257.041 Base-Backbone interact. energy: -0.594 local terms energy: -259.830751 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -731.797315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.797315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.797315 (E_RNA) where: Base-Base interactions energy: -497.779 where: short stacking energy: -214.129 Base-Backbone interact. energy: -0.604 local terms energy: -233.414371 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -748.806020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.806020 (E_RNA) where: Base-Base interactions energy: -505.624 where: short stacking energy: -204.962 Base-Backbone interact. energy: -1.208 local terms energy: -241.974791 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -64.102 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -610.830003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.830003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830003 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.035 local terms energy: -213.372012 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -43.883 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -357.059552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059552 (E_RNA) where: Base-Base interactions energy: -190.349 where: short stacking energy: -97.077 Base-Backbone interact. energy: -0.851 local terms energy: -165.859717 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -0.589 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -320.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.784865 (E_RNA) where: Base-Base interactions energy: -145.022 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.169 local terms energy: -175.593564 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -239.929587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.929587 (E_RNA) where: Base-Base interactions energy: -96.365 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.356 local terms energy: -143.207850 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -0.709 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -894.210844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.210844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.210844 (E_RNA) where: Base-Base interactions energy: -615.177 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.371 local terms energy: -278.663038 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -874.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.283680 (E_RNA) where: Base-Base interactions energy: -603.190 where: short stacking energy: -242.757 Base-Backbone interact. energy: -2.301 local terms energy: -268.792416 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -851.644677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.644677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.644677 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -248.522 Base-Backbone interact. energy: -0.331 local terms energy: -268.324162 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -829.578566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.578566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.578566 (E_RNA) where: Base-Base interactions energy: -584.584 where: short stacking energy: -251.312 Base-Backbone interact. energy: 3.701 local terms energy: -248.696033 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -78.001 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -741.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.874241 (E_RNA) where: Base-Base interactions energy: -506.656 where: short stacking energy: -222.230 Base-Backbone interact. energy: -0.589 local terms energy: -234.628633 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -736.540986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.540986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.540986 (E_RNA) where: Base-Base interactions energy: -509.505 where: short stacking energy: -224.370 Base-Backbone interact. energy: -2.203 local terms energy: -224.833108 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -579.681802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681802 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -161.427 Base-Backbone interact. energy: 0.116 local terms energy: -200.138661 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.049 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -334.320241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.320241 (E_RNA) where: Base-Base interactions energy: -165.507 where: short stacking energy: -115.125 Base-Backbone interact. energy: 2.032 local terms energy: -170.844681 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -334.131273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.131273 (E_RNA) where: Base-Base interactions energy: -159.084 where: short stacking energy: -83.365 Base-Backbone interact. energy: -2.119 local terms energy: -172.928382 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -9.817 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -222.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031467 (E_RNA) where: Base-Base interactions energy: -95.342 where: short stacking energy: -70.233 Base-Backbone interact. energy: 1.806 local terms energy: -128.496275 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: 10.041 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -899.722947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.722947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.722947 (E_RNA) where: Base-Base interactions energy: -617.851 where: short stacking energy: -255.117 Base-Backbone interact. energy: 0.638 local terms energy: -282.509452 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -77.436 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -865.244212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.244212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.244212 (E_RNA) where: Base-Base interactions energy: -591.882 where: short stacking energy: -249.204 Base-Backbone interact. energy: 1.179 local terms energy: -274.540818 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -72.885 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -843.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.254204 (E_RNA) where: Base-Base interactions energy: -576.639 where: short stacking energy: -251.702 Base-Backbone interact. energy: -1.762 local terms energy: -264.852404 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -844.514624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.514624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.514624 (E_RNA) where: Base-Base interactions energy: -563.074 where: short stacking energy: -251.592 Base-Backbone interact. energy: -1.126 local terms energy: -280.314547 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -78.742 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -784.544955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.544955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.544955 (E_RNA) where: Base-Base interactions energy: -539.866 where: short stacking energy: -226.152 Base-Backbone interact. energy: -0.498 local terms energy: -244.181022 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -68.537 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -704.155886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.155886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.155886 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -211.053 Base-Backbone interact. energy: -0.167 local terms energy: -235.036778 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -66.253 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -609.879017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879017 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -186.668 Base-Backbone interact. energy: -0.567 local terms energy: -218.288590 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -323.729299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.729299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.729299 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -102.311 Base-Backbone interact. energy: 2.390 local terms energy: -169.019290 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -9.414 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -225.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260145 (E_RNA) where: Base-Base interactions energy: -78.960 where: short stacking energy: -64.526 Base-Backbone interact. energy: 5.472 local terms energy: -151.772990 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: 8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -362.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870459 (E_RNA) where: Base-Base interactions energy: -222.118 where: short stacking energy: -104.566 Base-Backbone interact. energy: -0.766 local terms energy: -139.985759 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -910.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.452444 (E_RNA) where: Base-Base interactions energy: -635.997 where: short stacking energy: -279.214 Base-Backbone interact. energy: -2.319 local terms energy: -272.136159 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -875.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.102684 (E_RNA) where: Base-Base interactions energy: -611.121 where: short stacking energy: -271.780 Base-Backbone interact. energy: 1.434 local terms energy: -265.415862 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -35.913 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -871.407887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.407887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.407887 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -261.906 Base-Backbone interact. energy: -0.043 local terms energy: -281.494806 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -80.705 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -849.713141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.713141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.713141 (E_RNA) where: Base-Base interactions energy: -586.363 where: short stacking energy: -244.796 Base-Backbone interact. energy: -0.882 local terms energy: -262.469042 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -79.258 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -795.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.679404 (E_RNA) where: Base-Base interactions energy: -530.322 where: short stacking energy: -223.923 Base-Backbone interact. energy: -2.115 local terms energy: -263.242533 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -77.510 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -713.047142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.047142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.047142 (E_RNA) where: Base-Base interactions energy: -484.639 where: short stacking energy: -190.556 Base-Backbone interact. energy: 0.672 local terms energy: -229.079804 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -54.312 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -609.833073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833073 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -159.939 Base-Backbone interact. energy: -1.685 local terms energy: -205.647401 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -40.784 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -317.756224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.756224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756224 (E_RNA) where: Base-Base interactions energy: -161.397 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.945 local terms energy: -155.414098 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -250.575921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.575921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575921 (E_RNA) where: Base-Base interactions energy: -98.647 where: short stacking energy: -77.971 Base-Backbone interact. energy: -1.500 local terms energy: -150.429307 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: 5.059 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -392.691460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.691460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.691460 (E_RNA) where: Base-Base interactions energy: -219.894 where: short stacking energy: -114.284 Base-Backbone interact. energy: 2.310 local terms energy: -175.107632 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -888.405289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.405289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.405289 (E_RNA) where: Base-Base interactions energy: -594.851 where: short stacking energy: -246.754 Base-Backbone interact. energy: -1.644 local terms energy: -291.910869 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -862.931300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.931300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.931300 (E_RNA) where: Base-Base interactions energy: -597.361 where: short stacking energy: -258.817 Base-Backbone interact. energy: 0.333 local terms energy: -265.903986 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -854.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.606295 (E_RNA) where: Base-Base interactions energy: -586.772 where: short stacking energy: -253.389 Base-Backbone interact. energy: -1.174 local terms energy: -266.659997 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -78.523 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -844.072401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.072401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.072401 (E_RNA) where: Base-Base interactions energy: -582.225 where: short stacking energy: -257.881 Base-Backbone interact. energy: 1.680 local terms energy: -263.528213 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -82.038 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -777.120508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.120508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.120508 (E_RNA) where: Base-Base interactions energy: -534.326 where: short stacking energy: -231.080 Base-Backbone interact. energy: -1.849 local terms energy: -240.945692 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -33.570 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -693.457551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.457551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.457551 (E_RNA) where: Base-Base interactions energy: -473.534 where: short stacking energy: -198.934 Base-Backbone interact. energy: 0.200 local terms energy: -220.123309 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -52.573 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: 460 Temperature: 1.200000 Total energy: -600.012197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012197 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -178.853 Base-Backbone interact. energy: -1.187 local terms energy: -224.655309 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -52.053 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -350.363820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.363820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.363820 (E_RNA) where: Base-Base interactions energy: -194.249 where: short stacking energy: -104.289 Base-Backbone interact. energy: 0.094 local terms energy: -156.208296 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -3.341 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -411.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.036531 (E_RNA) where: Base-Base interactions energy: -228.309 where: short stacking energy: -117.731 Base-Backbone interact. energy: 0.665 local terms energy: -183.392626 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -305.852643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.852643 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.916 local terms energy: -141.942257 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -4.329 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -888.802698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.802698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.802698 (E_RNA) where: Base-Base interactions energy: -619.540 where: short stacking energy: -258.482 Base-Backbone interact. energy: -1.482 local terms energy: -267.780228 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -71.587 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -877.789787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.789787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.789787 (E_RNA) where: Base-Base interactions energy: -587.356 where: short stacking energy: -254.872 Base-Backbone interact. energy: -1.724 local terms energy: -288.710342 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -37.960 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -852.233081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.233081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.233081 (E_RNA) where: Base-Base interactions energy: -586.866 where: short stacking energy: -253.194 Base-Backbone interact. energy: -1.474 local terms energy: -263.893743 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.446 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -851.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.620171 (E_RNA) where: Base-Base interactions energy: -580.836 where: short stacking energy: -259.244 Base-Backbone interact. energy: -0.127 local terms energy: -270.657971 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -83.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -759.097566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.097566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.097566 (E_RNA) where: Base-Base interactions energy: -521.952 where: short stacking energy: -226.073 Base-Backbone interact. energy: -1.461 local terms energy: -235.684282 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -66.031 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -689.248908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.248908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.248908 (E_RNA) where: Base-Base interactions energy: -468.261 where: short stacking energy: -207.020 Base-Backbone interact. energy: -0.564 local terms energy: -220.424155 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -591.450198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450198 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -178.936 Base-Backbone interact. energy: -0.682 local terms energy: -226.461894 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -42.061 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -473.950123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950123 (E_RNA) where: Base-Base interactions energy: -287.491 where: short stacking energy: -131.236 Base-Backbone interact. energy: 0.470 local terms energy: -186.929042 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -25.463 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -348.253657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.253657 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -104.347 Base-Backbone interact. energy: 2.141 local terms energy: -163.685601 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -0.089 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -289.170063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170063 (E_RNA) where: Base-Base interactions energy: -147.227 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.445 local terms energy: -141.497717 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -0.596 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -896.643645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.643645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.643645 (E_RNA) where: Base-Base interactions energy: -620.806 where: short stacking energy: -256.404 Base-Backbone interact. energy: -0.683 local terms energy: -275.153893 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -891.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.462573 (E_RNA) where: Base-Base interactions energy: -606.116 where: short stacking energy: -256.931 Base-Backbone interact. energy: -1.699 local terms energy: -283.647703 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -879.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.007816 (E_RNA) where: Base-Base interactions energy: -605.800 where: short stacking energy: -282.739 Base-Backbone interact. energy: -1.418 local terms energy: -271.789101 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -90.735 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -844.508796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.508796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.508796 (E_RNA) where: Base-Base interactions energy: -576.363 where: short stacking energy: -258.600 Base-Backbone interact. energy: -1.671 local terms energy: -266.474215 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -75.274 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -762.827025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.827025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.827025 (E_RNA) where: Base-Base interactions energy: -492.986 where: short stacking energy: -211.563 Base-Backbone interact. energy: 0.417 local terms energy: -270.258190 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -38.699 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -700.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.034399 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -199.791 Base-Backbone interact. energy: 1.731 local terms energy: -229.533126 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -58.075 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -586.462338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462338 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -185.284 Base-Backbone interact. energy: 1.004 local terms energy: -207.420546 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.272 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -483.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.488006 (E_RNA) where: Base-Base interactions energy: -311.904 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.251 local terms energy: -171.332576 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -314.687774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.687774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.687774 (E_RNA) where: Base-Base interactions energy: -182.752 where: short stacking energy: -92.044 Base-Backbone interact. energy: -1.852 local terms energy: -130.083976 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -3.639 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: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -287.306914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306914 (E_RNA) where: Base-Base interactions energy: -126.170 where: short stacking energy: -73.120 Base-Backbone interact. energy: -1.362 local terms energy: -159.774998 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -5.527 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -897.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.697944 (E_RNA) where: Base-Base interactions energy: -625.748 where: short stacking energy: -261.021 Base-Backbone interact. energy: -2.476 local terms energy: -269.474539 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -75.007 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -878.865910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.865910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.865910 (E_RNA) where: Base-Base interactions energy: -616.268 where: short stacking energy: -251.039 Base-Backbone interact. energy: -1.342 local terms energy: -261.256122 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -70.622 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -862.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.866294 (E_RNA) where: Base-Base interactions energy: -586.774 where: short stacking energy: -257.123 Base-Backbone interact. energy: -1.011 local terms energy: -275.081015 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -81.956 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: 463 Temperature: 1.050000 Total energy: -841.633707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.633707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.633707 (E_RNA) where: Base-Base interactions energy: -565.600 where: short stacking energy: -260.809 Base-Backbone interact. energy: -0.428 local terms energy: -275.605554 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -45.652 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -753.662604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.662604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.662604 (E_RNA) where: Base-Base interactions energy: -497.974 where: short stacking energy: -228.736 Base-Backbone interact. energy: -0.168 local terms energy: -255.520435 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -64.920 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: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -716.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.781021 (E_RNA) where: Base-Base interactions energy: -488.588 where: short stacking energy: -203.453 Base-Backbone interact. energy: -2.261 local terms energy: -225.931241 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -51.815 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -627.757485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.757485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.757485 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -183.433 Base-Backbone interact. energy: -1.246 local terms energy: -216.256241 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -51.607 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -474.833176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833176 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -130.156 Base-Backbone interact. energy: -2.160 local terms energy: -193.240834 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -25.213 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -359.970877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970877 (E_RNA) where: Base-Base interactions energy: -178.351 where: short stacking energy: -100.204 Base-Backbone interact. energy: -1.076 local terms energy: -180.543355 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -13.937 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -272.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.864289 (E_RNA) where: Base-Base interactions energy: -109.251 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.830 local terms energy: -162.783234 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: 0.244 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -879.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.440791 (E_RNA) where: Base-Base interactions energy: -614.838 where: short stacking energy: -254.120 Base-Backbone interact. energy: -2.018 local terms energy: -262.584810 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -870.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.679560 (E_RNA) where: Base-Base interactions energy: -617.924 where: short stacking energy: -253.270 Base-Backbone interact. energy: 2.601 local terms energy: -255.357234 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -76.001 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -855.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.270114 (E_RNA) where: Base-Base interactions energy: -568.213 where: short stacking energy: -255.532 Base-Backbone interact. energy: 0.191 local terms energy: -287.248182 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -85.307 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -823.434117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.434117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.434117 (E_RNA) where: Base-Base interactions energy: -569.011 where: short stacking energy: -239.698 Base-Backbone interact. energy: -0.935 local terms energy: -253.488606 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -72.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -723.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.262130 (E_RNA) where: Base-Base interactions energy: -503.062 where: short stacking energy: -214.976 Base-Backbone interact. energy: 0.808 local terms energy: -221.008420 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -687.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.031043 (E_RNA) where: Base-Base interactions energy: -460.746 where: short stacking energy: -207.083 Base-Backbone interact. energy: 0.170 local terms energy: -226.455485 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -60.783 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: 464 Temperature: 1.200000 Total energy: -613.342551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342551 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -179.423 Base-Backbone interact. energy: 0.343 local terms energy: -219.575102 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -468.987046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.987046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.987046 (E_RNA) where: Base-Base interactions energy: -280.710 where: short stacking energy: -129.913 Base-Backbone interact. energy: 2.187 local terms energy: -190.464293 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -28.230 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -295.262805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.262805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.262805 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.760 local terms energy: -157.904209 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: 0.162 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -353.979399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.979399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.979399 (E_RNA) where: Base-Base interactions energy: -177.764 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.255 local terms energy: -175.960323 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -17.114 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -907.133542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.133542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.133542 (E_RNA) where: Base-Base interactions energy: -633.735 where: short stacking energy: -257.937 Base-Backbone interact. energy: 0.381 local terms energy: -273.779025 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -69.044 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -879.407413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.407413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.407413 (E_RNA) where: Base-Base interactions energy: -611.343 where: short stacking energy: -268.456 Base-Backbone interact. energy: -2.004 local terms energy: -266.060894 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -78.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -832.450332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.450332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.450332 (E_RNA) where: Base-Base interactions energy: -556.820 where: short stacking energy: -256.966 Base-Backbone interact. energy: -0.670 local terms energy: -274.959619 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -32.348 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -850.510012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.510012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.510012 (E_RNA) where: Base-Base interactions energy: -596.497 where: short stacking energy: -250.059 Base-Backbone interact. energy: -0.893 local terms energy: -253.119932 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -753.247515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.247515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.247515 (E_RNA) where: Base-Base interactions energy: -514.209 where: short stacking energy: -223.721 Base-Backbone interact. energy: 0.423 local terms energy: -239.461313 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -55.899 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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -710.785187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.785187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.785187 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -231.732 Base-Backbone interact. energy: -0.363 local terms energy: -234.810880 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -60.629 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -596.626814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626814 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -190.739 Base-Backbone interact. energy: -0.132 local terms energy: -228.795332 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -471.457428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.457428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457428 (E_RNA) where: Base-Base interactions energy: -281.867 where: short stacking energy: -130.014 Base-Backbone interact. energy: -1.289 local terms energy: -188.301726 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -307.101947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.101947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.101947 (E_RNA) where: Base-Base interactions energy: -148.645 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.928 local terms energy: -157.529168 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -2.984 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -338.225316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225316 (E_RNA) where: Base-Base interactions energy: -155.563 where: short stacking energy: -90.177 Base-Backbone interact. energy: 3.191 local terms energy: -185.853338 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -20.036 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -901.968690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.968690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.968690 (E_RNA) where: Base-Base interactions energy: -625.368 where: short stacking energy: -251.900 Base-Backbone interact. energy: -2.687 local terms energy: -273.914378 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -63.403 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -881.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.447427 (E_RNA) where: Base-Base interactions energy: -601.046 where: short stacking energy: -263.328 Base-Backbone interact. energy: -0.883 local terms energy: -279.518050 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -78.724 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -887.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.972711 (E_RNA) where: Base-Base interactions energy: -612.375 where: short stacking energy: -276.462 Base-Backbone interact. energy: -2.321 local terms energy: -273.277195 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -80.088 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: 466 Temperature: 1.050000 Total energy: -816.707111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.707111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.707111 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -249.070 Base-Backbone interact. energy: 0.362 local terms energy: -258.872237 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -79.205 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -705.228268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.228268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.228268 (E_RNA) where: Base-Base interactions energy: -472.444 where: short stacking energy: -201.501 Base-Backbone interact. energy: -1.071 local terms energy: -231.712855 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -61.968 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -673.065497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.065497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.065497 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -187.386 Base-Backbone interact. energy: -1.810 local terms energy: -232.222334 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -472.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550591 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -146.496 Base-Backbone interact. energy: 2.803 local terms energy: -184.036860 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -27.301 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -602.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983625 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -182.397 Base-Backbone interact. energy: -1.447 local terms energy: -205.667282 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -364.377758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377758 (E_RNA) where: Base-Base interactions energy: -217.380 where: short stacking energy: -110.112 Base-Backbone interact. energy: 0.200 local terms energy: -147.197559 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -21.028 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -264.076235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.076235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.076235 (E_RNA) where: Base-Base interactions energy: -119.992 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.714 local terms energy: -143.370990 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -913.189101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.189101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.189101 (E_RNA) where: Base-Base interactions energy: -640.829 where: short stacking energy: -267.228 Base-Backbone interact. energy: -2.073 local terms energy: -270.286371 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -71.349 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -884.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.059340 (E_RNA) where: Base-Base interactions energy: -613.371 where: short stacking energy: -251.200 Base-Backbone interact. energy: -0.117 local terms energy: -270.571558 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -843.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.786319 (E_RNA) where: Base-Base interactions energy: -587.148 where: short stacking energy: -247.575 Base-Backbone interact. energy: -2.537 local terms energy: -254.101701 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -74.253 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -806.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.406879 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -243.293 Base-Backbone interact. energy: -0.940 local terms energy: -264.807913 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -72.450 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -734.034562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.034562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.034562 (E_RNA) where: Base-Base interactions energy: -491.649 where: short stacking energy: -211.995 Base-Backbone interact. energy: -0.090 local terms energy: -242.295842 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -664.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.704065 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -193.472 Base-Backbone interact. energy: -0.660 local terms energy: -242.872479 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -55.450 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -503.125571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.125571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125571 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.461 local terms energy: -211.770578 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -27.497 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -607.606479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.606479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.606479 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.147 local terms energy: -204.392754 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -53.292 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -320.028364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.028364 (E_RNA) where: Base-Base interactions energy: -161.000 where: short stacking energy: -90.118 Base-Backbone interact. energy: 0.596 local terms energy: -159.624476 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -3.454 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -260.573618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.573618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.573618 (E_RNA) where: Base-Base interactions energy: -117.342 where: short stacking energy: -67.462 Base-Backbone interact. energy: 0.026 local terms energy: -143.257958 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: 0.562 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -918.205032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.205032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.205032 (E_RNA) where: Base-Base interactions energy: -637.917 where: short stacking energy: -266.892 Base-Backbone interact. energy: -1.057 local terms energy: -279.231747 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -67.390 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -867.259167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.259167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.259167 (E_RNA) where: Base-Base interactions energy: -595.730 where: short stacking energy: -250.211 Base-Backbone interact. energy: -1.733 local terms energy: -269.796318 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -882.293221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.293221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.293221 (E_RNA) where: Base-Base interactions energy: -617.886 where: short stacking energy: -257.877 Base-Backbone interact. energy: 3.957 local terms energy: -268.364114 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -791.000572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.000572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.000572 (E_RNA) where: Base-Base interactions energy: -533.257 where: short stacking energy: -227.117 Base-Backbone interact. energy: -0.783 local terms energy: -256.961319 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -699.526474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.526474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.526474 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.667 local terms energy: -233.660339 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -56.406 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -666.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.454081 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -186.836 Base-Backbone interact. energy: -1.659 local terms energy: -221.379471 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -619.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.005764 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -164.626 Base-Backbone interact. energy: -4.646 local terms energy: -215.315599 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -33.403 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -477.313449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.313449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.313449 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -145.489 Base-Backbone interact. energy: -1.099 local terms energy: -169.210850 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -349.375378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.375378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.375378 (E_RNA) where: Base-Base interactions energy: -188.440 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.070 local terms energy: -160.865242 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -274.064970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.064970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064970 (E_RNA) where: Base-Base interactions energy: -140.126 where: short stacking energy: -85.461 Base-Backbone interact. energy: 0.221 local terms energy: -134.159314 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -912.354863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.354863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.354863 (E_RNA) where: Base-Base interactions energy: -635.765 where: short stacking energy: -267.274 Base-Backbone interact. energy: -1.009 local terms energy: -275.580808 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -70.277 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: 469 Temperature: 0.950000 Total energy: -875.089231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.089231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.089231 (E_RNA) where: Base-Base interactions energy: -598.033 where: short stacking energy: -264.342 Base-Backbone interact. energy: -0.607 local terms energy: -276.449250 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -76.181 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -863.293782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.293782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.293782 (E_RNA) where: Base-Base interactions energy: -591.699 where: short stacking energy: -254.652 Base-Backbone interact. energy: 1.289 local terms energy: -272.883452 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -794.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.881947 (E_RNA) where: Base-Base interactions energy: -523.512 where: short stacking energy: -243.388 Base-Backbone interact. energy: -0.209 local terms energy: -271.161115 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -82.639 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: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -718.101971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.101971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.101971 (E_RNA) where: Base-Base interactions energy: -474.482 where: short stacking energy: -215.639 Base-Backbone interact. energy: -0.918 local terms energy: -242.702468 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -693.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692276 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -191.890 Base-Backbone interact. energy: -1.096 local terms energy: -224.570243 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -55.870 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -641.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775732 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -182.397 Base-Backbone interact. energy: -2.324 local terms energy: -217.787686 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -49.763 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -391.484713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484713 (E_RNA) where: Base-Base interactions energy: -198.305 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.877 local terms energy: -192.302602 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -16.168 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -391.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328200 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.312 local terms energy: -178.484664 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -20.891 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -284.925937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.925937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925937 (E_RNA) where: Base-Base interactions energy: -142.349 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.281 local terms energy: -142.295247 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -3.358 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -907.230995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.230995 (E_RNA) where: Base-Base interactions energy: -627.154 where: short stacking energy: -263.039 Base-Backbone interact. energy: -1.529 local terms energy: -278.547752 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -66.203 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -886.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.490443 (E_RNA) where: Base-Base interactions energy: -616.826 where: short stacking energy: -264.763 Base-Backbone interact. energy: -1.123 local terms energy: -268.541167 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -75.484 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -854.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.161883 (E_RNA) where: Base-Base interactions energy: -585.569 where: short stacking energy: -251.882 Base-Backbone interact. energy: -0.565 local terms energy: -268.027294 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -68.485 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -815.983388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.983388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.983388 (E_RNA) where: Base-Base interactions energy: -553.548 where: short stacking energy: -244.520 Base-Backbone interact. energy: -0.867 local terms energy: -261.568062 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -77.967 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -740.450770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.450770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.450770 (E_RNA) where: Base-Base interactions energy: -489.431 where: short stacking energy: -219.652 Base-Backbone interact. energy: -0.486 local terms energy: -250.533972 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -63.852 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: 470 Temperature: 1.150000 Total energy: -726.469945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.469945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.469945 (E_RNA) where: Base-Base interactions energy: -490.631 where: short stacking energy: -208.093 Base-Backbone interact. energy: 1.729 local terms energy: -237.567998 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -55.033 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: 470 Temperature: 1.200000 Total energy: -674.701625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.701625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.701625 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.051 local terms energy: -228.843736 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -22.200 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -331.373531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.373531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.373531 (E_RNA) where: Base-Base interactions energy: -157.155 where: short stacking energy: -85.387 Base-Backbone interact. energy: 0.270 local terms energy: -174.489029 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -6.926 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -380.196997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.196997 (E_RNA) where: Base-Base interactions energy: -229.878 where: short stacking energy: -112.536 Base-Backbone interact. energy: -1.822 local terms energy: -148.497630 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -23.621 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -311.131587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131587 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -83.697 Base-Backbone interact. energy: -1.329 local terms energy: -165.656951 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -897.218500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.218500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.218500 (E_RNA) where: Base-Base interactions energy: -623.669 where: short stacking energy: -257.094 Base-Backbone interact. energy: -0.045 local terms energy: -273.504427 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -65.378 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -67.541 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -885.801027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.801027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.801027 (E_RNA) where: Base-Base interactions energy: -618.401 where: short stacking energy: -267.127 Base-Backbone interact. energy: 0.356 local terms energy: -267.756029 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -75.239 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -850.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.619981 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -258.522 Base-Backbone interact. energy: -0.136 local terms energy: -260.405004 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -815.857186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.857186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.857186 (E_RNA) where: Base-Base interactions energy: -535.055 where: short stacking energy: -259.051 Base-Backbone interact. energy: -0.130 local terms energy: -280.672068 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -75.122 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -729.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.827743 (E_RNA) where: Base-Base interactions energy: -480.542 where: short stacking energy: -208.394 Base-Backbone interact. energy: -1.694 local terms energy: -247.591642 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -62.230 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -697.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189808 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -206.823 Base-Backbone interact. energy: -1.610 local terms energy: -219.616045 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -62.182 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -649.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.902912 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -185.885 Base-Backbone interact. energy: -0.551 local terms energy: -205.308187 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -52.817 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -430.742524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.742524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.742524 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -117.057 Base-Backbone interact. energy: -1.092 local terms energy: -178.250710 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -27.697 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -339.272364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.272364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.272364 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.831 local terms energy: -169.403278 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -12.431 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -305.666375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.666375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.666375 (E_RNA) where: Base-Base interactions energy: -146.019 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.855 local terms energy: -158.791894 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -12.926 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -900.930606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.930606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.930606 (E_RNA) where: Base-Base interactions energy: -628.111 where: short stacking energy: -255.710 Base-Backbone interact. energy: -1.328 local terms energy: -271.491063 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -68.222 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -884.639015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.639015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.639015 (E_RNA) where: Base-Base interactions energy: -612.367 where: short stacking energy: -253.806 Base-Backbone interact. energy: -1.220 local terms energy: -271.052423 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -78.026 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: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -850.099143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.099143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.099143 (E_RNA) where: Base-Base interactions energy: -585.831 where: short stacking energy: -268.253 Base-Backbone interact. energy: -0.653 local terms energy: -263.615601 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -80.413 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -826.266216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.266216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.266216 (E_RNA) where: Base-Base interactions energy: -574.624 where: short stacking energy: -246.045 Base-Backbone interact. energy: 4.289 local terms energy: -255.931690 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -73.435 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -749.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.180751 (E_RNA) where: Base-Base interactions energy: -510.306 where: short stacking energy: -213.217 Base-Backbone interact. energy: -1.108 local terms energy: -237.766500 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -56.530 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -686.942894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.942894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.942894 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -193.334 Base-Backbone interact. energy: -1.762 local terms energy: -238.626976 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -69.868 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -657.540499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.540499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.540499 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -185.996 Base-Backbone interact. energy: -0.109 local terms energy: -213.366615 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -50.397 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -403.896505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.896505 (E_RNA) where: Base-Base interactions energy: -213.248 where: short stacking energy: -112.619 Base-Backbone interact. energy: 0.823 local terms energy: -191.471140 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -19.335 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -278.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.168242 (E_RNA) where: Base-Base interactions energy: -124.024 where: short stacking energy: -81.335 Base-Backbone interact. energy: 0.687 local terms energy: -154.831209 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -334.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.992041 (E_RNA) where: Base-Base interactions energy: -179.423 where: short stacking energy: -97.953 Base-Backbone interact. energy: 0.549 local terms energy: -156.117353 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -18.712 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -890.309649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.309649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.309649 (E_RNA) where: Base-Base interactions energy: -626.537 where: short stacking energy: -261.159 Base-Backbone interact. energy: -2.095 local terms energy: -261.678008 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -65.776 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: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -871.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.136019 (E_RNA) where: Base-Base interactions energy: -602.869 where: short stacking energy: -242.994 Base-Backbone interact. energy: -1.585 local terms energy: -266.682722 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -72.095 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -855.621002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.621002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.621002 (E_RNA) where: Base-Base interactions energy: -573.782 where: short stacking energy: -255.803 Base-Backbone interact. energy: -0.730 local terms energy: -281.108173 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -86.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -833.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.104666 (E_RNA) where: Base-Base interactions energy: -572.960 where: short stacking energy: -244.630 Base-Backbone interact. energy: 0.032 local terms energy: -260.176703 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -65.312 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -764.280929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.280929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.280929 (E_RNA) where: Base-Base interactions energy: -521.116 where: short stacking energy: -204.095 Base-Backbone interact. energy: -3.573 local terms energy: -239.591952 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -69.052 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -698.475500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.475500 (E_RNA) where: Base-Base interactions energy: -456.774 where: short stacking energy: -194.087 Base-Backbone interact. energy: -1.588 local terms energy: -240.114020 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -62.673 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -660.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.831720 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.266 local terms energy: -226.443299 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -57.749 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -430.409041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.409041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409041 (E_RNA) where: Base-Base interactions energy: -270.061 where: short stacking energy: -133.554 Base-Backbone interact. energy: -2.370 local terms energy: -157.978245 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -219.938616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.938616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.938616 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.011 local terms energy: -134.876193 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -334.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.338612 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -102.193 Base-Backbone interact. energy: 0.879 local terms energy: -158.962274 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -902.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.533390 (E_RNA) where: Base-Base interactions energy: -629.532 where: short stacking energy: -276.761 Base-Backbone interact. energy: 1.950 local terms energy: -274.951308 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -81.655 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -872.790136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.790136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.790136 (E_RNA) where: Base-Base interactions energy: -607.899 where: short stacking energy: -253.967 Base-Backbone interact. energy: -1.807 local terms energy: -263.083926 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -859.642354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.642354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.642354 (E_RNA) where: Base-Base interactions energy: -589.781 where: short stacking energy: -245.766 Base-Backbone interact. energy: -0.547 local terms energy: -269.314016 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -73.230 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -852.214726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.214726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.214726 (E_RNA) where: Base-Base interactions energy: -565.335 where: short stacking energy: -257.505 Base-Backbone interact. energy: -1.307 local terms energy: -285.572647 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -86.823 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -725.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.873563 (E_RNA) where: Base-Base interactions energy: -482.636 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.963 local terms energy: -242.274578 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -668.598878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.598878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.598878 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -209.745 Base-Backbone interact. energy: -2.199 local terms energy: -229.377969 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -58.396 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -629.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.883057 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.032 local terms energy: -210.304348 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -393.517732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.517732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517732 (E_RNA) where: Base-Base interactions energy: -212.448 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.677 local terms energy: -180.393217 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -337.506201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506201 (E_RNA) where: Base-Base interactions energy: -153.108 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.156 local terms energy: -184.242329 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -18.415 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -220.917016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.917016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.917016 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -66.750 Base-Backbone interact. energy: 0.262 local terms energy: -135.893809 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.459 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -906.947147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.947147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.947147 (E_RNA) where: Base-Base interactions energy: -628.621 where: short stacking energy: -267.042 Base-Backbone interact. energy: -0.711 local terms energy: -277.615027 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -78.510 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -887.999876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.999876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.999876 (E_RNA) where: Base-Base interactions energy: -607.954 where: short stacking energy: -259.947 Base-Backbone interact. energy: -0.851 local terms energy: -279.194661 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -74.241 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -856.125214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.125214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.125214 (E_RNA) where: Base-Base interactions energy: -596.870 where: short stacking energy: -249.473 Base-Backbone interact. energy: -0.622 local terms energy: -258.633563 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -70.205 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -844.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.357883 (E_RNA) where: Base-Base interactions energy: -576.580 where: short stacking energy: -262.423 Base-Backbone interact. energy: -2.619 local terms energy: -265.158357 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -79.910 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -741.791614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.791614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.791614 (E_RNA) where: Base-Base interactions energy: -492.665 where: short stacking energy: -221.663 Base-Backbone interact. energy: -1.341 local terms energy: -247.784884 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -62.491 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: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -692.018505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.018505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.018505 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.198 local terms energy: -243.964589 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -35.351 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -666.257382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.257382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.257382 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.028 local terms energy: -224.848974 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -414.708289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.708289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.708289 (E_RNA) where: Base-Base interactions energy: -227.010 where: short stacking energy: -114.847 Base-Backbone interact. energy: 1.101 local terms energy: -188.798511 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -20.669 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -333.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.988270 (E_RNA) where: Base-Base interactions energy: -155.804 where: short stacking energy: -92.248 Base-Backbone interact. energy: 1.223 local terms energy: -179.407517 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -15.587 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -231.362003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362003 (E_RNA) where: Base-Base interactions energy: -73.489 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.765 local terms energy: -157.108114 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -0.105 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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -899.400225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.400225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.400225 (E_RNA) where: Base-Base interactions energy: -610.877 where: short stacking energy: -258.747 Base-Backbone interact. energy: -0.646 local terms energy: -287.877223 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -83.016 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -878.943584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.943584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.943584 (E_RNA) where: Base-Base interactions energy: -606.465 where: short stacking energy: -261.103 Base-Backbone interact. energy: -1.270 local terms energy: -271.208872 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -67.547 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -846.543451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.543451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.543451 (E_RNA) where: Base-Base interactions energy: -579.536 where: short stacking energy: -260.016 Base-Backbone interact. energy: -0.469 local terms energy: -266.538551 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -77.794 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -821.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.497363 (E_RNA) where: Base-Base interactions energy: -563.626 where: short stacking energy: -253.130 Base-Backbone interact. energy: -0.570 local terms energy: -257.301823 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -36.060 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -732.594769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.594769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.594769 (E_RNA) where: Base-Base interactions energy: -504.586 where: short stacking energy: -219.082 Base-Backbone interact. energy: -0.532 local terms energy: -227.476840 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -63.757 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -679.701882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.701882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.701882 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -207.060 Base-Backbone interact. energy: -0.435 local terms energy: -229.644953 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -651.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407004 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -184.860 Base-Backbone interact. energy: -1.200 local terms energy: -207.110139 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -429.974310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.974310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.974310 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.596 local terms energy: -170.508615 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -29.195 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -344.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.313459 (E_RNA) where: Base-Base interactions energy: -168.819 where: short stacking energy: -106.303 Base-Backbone interact. energy: 0.284 local terms energy: -175.778018 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -22.726 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -233.401349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.401349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.401349 (E_RNA) where: Base-Base interactions energy: -82.212 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.152 local terms energy: -151.037501 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -4.041 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -895.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.297721 (E_RNA) where: Base-Base interactions energy: -624.194 where: short stacking energy: -282.153 Base-Backbone interact. energy: -2.425 local terms energy: -268.678821 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -83.164 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -860.811817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.811817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.811817 (E_RNA) where: Base-Base interactions energy: -601.850 where: short stacking energy: -248.449 Base-Backbone interact. energy: -1.900 local terms energy: -257.061212 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -62.008 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -858.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.676846 (E_RNA) where: Base-Base interactions energy: -588.428 where: short stacking energy: -265.782 Base-Backbone interact. energy: -0.666 local terms energy: -269.582730 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -80.034 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -827.794628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.794628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.794628 (E_RNA) where: Base-Base interactions energy: -569.860 where: short stacking energy: -237.536 Base-Backbone interact. energy: -0.739 local terms energy: -257.195413 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -72.180 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -739.774289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.774289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.774289 (E_RNA) where: Base-Base interactions energy: -500.241 where: short stacking energy: -217.604 Base-Backbone interact. energy: 0.395 local terms energy: -239.928353 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -680.067111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.067111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.067111 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.431 local terms energy: -242.659400 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -664.657288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.657288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.657288 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.583 local terms energy: -215.405755 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -360.484713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.484713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.484713 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.850 local terms energy: -167.180221 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -22.600 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: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -401.489351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.489351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.489351 (E_RNA) where: Base-Base interactions energy: -224.913 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.747 local terms energy: -175.828962 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -228.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.075665 (E_RNA) where: Base-Base interactions energy: -82.258 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.292 local terms energy: -145.526349 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -2.808 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -900.728173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.728173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.728173 (E_RNA) where: Base-Base interactions energy: -641.776 where: short stacking energy: -268.011 Base-Backbone interact. energy: -0.368 local terms energy: -258.584360 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -69.323 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -872.477463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.477463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.477463 (E_RNA) where: Base-Base interactions energy: -608.606 where: short stacking energy: -271.104 Base-Backbone interact. energy: -1.086 local terms energy: -262.784961 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -853.590923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.590923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.590923 (E_RNA) where: Base-Base interactions energy: -575.631 where: short stacking energy: -265.343 Base-Backbone interact. energy: -2.043 local terms energy: -275.916990 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -813.733344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.733344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.733344 (E_RNA) where: Base-Base interactions energy: -562.709 where: short stacking energy: -243.234 Base-Backbone interact. energy: -1.776 local terms energy: -249.248061 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -66.461 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -744.677156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.677156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.677156 (E_RNA) where: Base-Base interactions energy: -496.726 where: short stacking energy: -236.008 Base-Backbone interact. energy: 1.050 local terms energy: -249.000690 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -72.285 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -652.235935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.235935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235935 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.414 local terms energy: -226.517105 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -50.455 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -687.119277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.119277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.119277 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -212.113 Base-Backbone interact. energy: 2.510 local terms energy: -222.226578 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -53.079 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: 478 Temperature: 1.250000 Total energy: -351.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.071097 (E_RNA) where: Base-Base interactions energy: -198.156 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.690 local terms energy: -152.224992 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -392.115397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115397 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -113.141 Base-Backbone interact. energy: 2.343 local terms energy: -169.400340 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -15.025 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -217.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523995 (E_RNA) where: Base-Base interactions energy: -68.354 where: short stacking energy: -57.876 Base-Backbone interact. energy: 0.747 local terms energy: -149.917353 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -3.117 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -883.623172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.623172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.623172 (E_RNA) where: Base-Base interactions energy: -608.763 where: short stacking energy: -260.836 Base-Backbone interact. energy: -1.110 local terms energy: -273.749654 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -70.796 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -876.850593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.850593 (E_RNA) where: Base-Base interactions energy: -601.821 where: short stacking energy: -263.398 Base-Backbone interact. energy: -1.723 local terms energy: -273.306508 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -80.090 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -857.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.068735 (E_RNA) where: Base-Base interactions energy: -591.459 where: short stacking energy: -263.076 Base-Backbone interact. energy: -0.197 local terms energy: -265.411946 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -79.931 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -800.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.641033 (E_RNA) where: Base-Base interactions energy: -558.129 where: short stacking energy: -240.342 Base-Backbone interact. energy: -0.318 local terms energy: -242.194079 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -31.760 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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -744.354302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.354302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.354302 (E_RNA) where: Base-Base interactions energy: -492.548 where: short stacking energy: -227.838 Base-Backbone interact. energy: -1.465 local terms energy: -250.341645 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -69.071 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -713.355183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.355183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.355183 (E_RNA) where: Base-Base interactions energy: -475.263 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.618 local terms energy: -237.474277 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -654.821990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.821990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821990 (E_RNA) where: Base-Base interactions energy: -469.044 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.290 local terms energy: -185.487883 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -413.146089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.146089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146089 (E_RNA) where: Base-Base interactions energy: -239.667 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.139 local terms energy: -173.340091 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -367.913498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.913498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.913498 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -116.582 Base-Backbone interact. energy: -2.777 local terms energy: -161.350983 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -227.329702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.329702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329702 (E_RNA) where: Base-Base interactions energy: -84.628 where: short stacking energy: -74.815 Base-Backbone interact. energy: -0.425 local terms energy: -142.275917 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 2.821 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -901.071054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.071054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.071054 (E_RNA) where: Base-Base interactions energy: -622.814 where: short stacking energy: -262.178 Base-Backbone interact. energy: -1.021 local terms energy: -277.236174 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -874.888229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.888229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.888229 (E_RNA) where: Base-Base interactions energy: -591.471 where: short stacking energy: -254.291 Base-Backbone interact. energy: 0.061 local terms energy: -283.478573 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -82.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -860.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.290402 (E_RNA) where: Base-Base interactions energy: -586.994 where: short stacking energy: -254.908 Base-Backbone interact. energy: -0.610 local terms energy: -272.686954 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -77.365 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -850.906275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.906275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.906275 (E_RNA) where: Base-Base interactions energy: -583.441 where: short stacking energy: -253.266 Base-Backbone interact. energy: 1.523 local terms energy: -268.988138 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -737.135836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.135836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.135836 (E_RNA) where: Base-Base interactions energy: -493.906 where: short stacking energy: -211.098 Base-Backbone interact. energy: 0.398 local terms energy: -243.628531 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -696.686052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.686052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.686052 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -212.145 Base-Backbone interact. energy: 0.594 local terms energy: -231.570702 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -60.242 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -643.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.659181 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -191.934 Base-Backbone interact. energy: 1.961 local terms energy: -231.930567 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -419.387001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.387001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.387001 (E_RNA) where: Base-Base interactions energy: -240.231 where: short stacking energy: -105.818 Base-Backbone interact. energy: 3.765 local terms energy: -182.920896 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -18.533 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: 480 Temperature: 1.300000 Total energy: -365.487883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487883 (E_RNA) where: Base-Base interactions energy: -188.353 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.567 local terms energy: -176.568020 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -215.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594394 (E_RNA) where: Base-Base interactions energy: -82.201 where: short stacking energy: -54.977 Base-Backbone interact. energy: 0.113 local terms energy: -133.505481 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: 1.075 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -905.913556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.913556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.913556 (E_RNA) where: Base-Base interactions energy: -636.539 where: short stacking energy: -247.679 Base-Backbone interact. energy: -2.325 local terms energy: -267.049371 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -875.301637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.301637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.301637 (E_RNA) where: Base-Base interactions energy: -597.235 where: short stacking energy: -255.346 Base-Backbone interact. energy: -0.513 local terms energy: -277.553124 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -846.703847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.703847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703847 (E_RNA) where: Base-Base interactions energy: -591.705 where: short stacking energy: -263.981 Base-Backbone interact. energy: 0.316 local terms energy: -255.314090 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -72.541 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -823.280342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.280342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.280342 (E_RNA) where: Base-Base interactions energy: -563.450 where: short stacking energy: -245.091 Base-Backbone interact. energy: -0.952 local terms energy: -258.877968 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -76.480 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -721.797896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.797896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.797896 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -214.694 Base-Backbone interact. energy: 1.408 local terms energy: -240.259072 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -57.721 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -714.874136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.874136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.874136 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -217.877 Base-Backbone interact. energy: -0.811 local terms energy: -232.090099 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -673.471584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.471584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.471584 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -201.749 Base-Backbone interact. energy: -1.190 local terms energy: -236.726114 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -450.063857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.063857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.063857 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -120.931 Base-Backbone interact. energy: -1.351 local terms energy: -173.335316 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -23.744 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -377.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.043088 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.959 local terms energy: -179.523057 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -250.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724110 (E_RNA) where: Base-Base interactions energy: -108.936 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.113 local terms energy: -141.674566 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -913.689037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.689037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.689037 (E_RNA) where: Base-Base interactions energy: -642.232 where: short stacking energy: -272.272 Base-Backbone interact. energy: -2.696 local terms energy: -268.761212 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -40.928 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -887.198563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.198563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.198563 (E_RNA) where: Base-Base interactions energy: -623.070 where: short stacking energy: -267.340 Base-Backbone interact. energy: 0.233 local terms energy: -264.361091 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -79.356 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -845.857179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.857179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.857179 (E_RNA) where: Base-Base interactions energy: -558.538 where: short stacking energy: -263.516 Base-Backbone interact. energy: 1.171 local terms energy: -288.491090 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -80.517 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -832.098626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.098626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.098626 (E_RNA) where: Base-Base interactions energy: -585.498 where: short stacking energy: -235.089 Base-Backbone interact. energy: -0.563 local terms energy: -246.037613 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -744.092181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.092181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.092181 (E_RNA) where: Base-Base interactions energy: -509.529 where: short stacking energy: -210.752 Base-Backbone interact. energy: -0.499 local terms energy: -234.065088 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -58.162 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -701.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.021857 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -207.232 Base-Backbone interact. energy: -1.847 local terms energy: -225.273888 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -32.088 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -618.972554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972554 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.315 local terms energy: -197.556286 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -418.979598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.979598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.979598 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -132.342 Base-Backbone interact. energy: 0.121 local terms energy: -162.470491 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -9.118 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: 482 Temperature: 1.300000 Total energy: -342.174412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174412 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -85.225 Base-Backbone interact. energy: -2.016 local terms energy: -152.684757 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -243.113354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.113354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.113354 (E_RNA) where: Base-Base interactions energy: -97.140 where: short stacking energy: -61.774 Base-Backbone interact. energy: -0.532 local terms energy: -145.441587 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: 4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -905.420888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.420888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.420888 (E_RNA) where: Base-Base interactions energy: -637.627 where: short stacking energy: -256.227 Base-Backbone interact. energy: -2.182 local terms energy: -265.611849 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -71.427 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -885.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.243665 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -264.823 Base-Backbone interact. energy: -0.803 local terms energy: -281.396514 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -77.370 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -861.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.123959 (E_RNA) where: Base-Base interactions energy: -579.823 where: short stacking energy: -261.676 Base-Backbone interact. energy: -0.426 local terms energy: -280.874303 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -80.490 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -830.115116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.115116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.115116 (E_RNA) where: Base-Base interactions energy: -577.204 where: short stacking energy: -235.909 Base-Backbone interact. energy: -1.995 local terms energy: -250.916588 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -754.021689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.021689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.021689 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -203.533 Base-Backbone interact. energy: -1.717 local terms energy: -258.931803 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -702.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897219 (E_RNA) where: Base-Base interactions energy: -465.389 where: short stacking energy: -201.051 Base-Backbone interact. energy: 0.030 local terms energy: -237.537973 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -28.332 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -678.429998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.429998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.429998 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -186.329 Base-Backbone interact. energy: -0.534 local terms energy: -234.238432 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -54.757 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -406.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776335 (E_RNA) where: Base-Base interactions energy: -242.536 where: short stacking energy: -118.728 Base-Backbone interact. energy: 0.628 local terms energy: -164.868184 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -20.549 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -355.223823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223823 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -95.925 Base-Backbone interact. energy: 1.182 local terms energy: -160.212389 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -22.707 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -213.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.634855 (E_RNA) where: Base-Base interactions energy: -69.041 where: short stacking energy: -57.217 Base-Backbone interact. energy: 0.770 local terms energy: -145.364695 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: 14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -918.648902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.648902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.648902 (E_RNA) where: Base-Base interactions energy: -625.613 where: short stacking energy: -276.189 Base-Backbone interact. energy: -1.385 local terms energy: -291.650187 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -85.648 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -876.180976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.180976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.180976 (E_RNA) where: Base-Base interactions energy: -617.626 where: short stacking energy: -257.643 Base-Backbone interact. energy: -1.241 local terms energy: -257.314047 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -861.042858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.042858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.042858 (E_RNA) where: Base-Base interactions energy: -586.755 where: short stacking energy: -253.555 Base-Backbone interact. energy: -0.551 local terms energy: -273.737133 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -81.686 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -836.893440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.893440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.893440 (E_RNA) where: Base-Base interactions energy: -571.710 where: short stacking energy: -248.228 Base-Backbone interact. energy: -0.369 local terms energy: -264.814076 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -68.950 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -774.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.347286 (E_RNA) where: Base-Base interactions energy: -518.928 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.184 local terms energy: -255.235367 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -717.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.816207 (E_RNA) where: Base-Base interactions energy: -480.682 where: short stacking energy: -212.780 Base-Backbone interact. energy: 3.335 local terms energy: -240.469681 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.282 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -675.164787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.164787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.164787 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -200.213 Base-Backbone interact. energy: -0.484 local terms energy: -230.105464 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -60.529 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -483.928149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.928149 (E_RNA) where: Base-Base interactions energy: -299.932 where: short stacking energy: -138.138 Base-Backbone interact. energy: -1.976 local terms energy: -182.020032 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -22.160 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -407.005558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.005558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.005558 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -118.657 Base-Backbone interact. energy: 0.353 local terms energy: -179.609500 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -19.937 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -219.755465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.755465 (E_RNA) where: Base-Base interactions energy: -80.264 where: short stacking energy: -65.770 Base-Backbone interact. energy: 0.283 local terms energy: -139.774868 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: 0.617 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -900.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.027358 (E_RNA) where: Base-Base interactions energy: -623.814 where: short stacking energy: -274.557 Base-Backbone interact. energy: -1.035 local terms energy: -275.178601 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -873.877518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.877518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.877518 (E_RNA) where: Base-Base interactions energy: -615.392 where: short stacking energy: -257.653 Base-Backbone interact. energy: -0.974 local terms energy: -257.511951 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -835.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.531238 (E_RNA) where: Base-Base interactions energy: -584.595 where: short stacking energy: -244.544 Base-Backbone interact. energy: -1.203 local terms energy: -249.733226 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -820.758137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.758137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.758137 (E_RNA) where: Base-Base interactions energy: -578.499 where: short stacking energy: -242.330 Base-Backbone interact. energy: 2.345 local terms energy: -244.604104 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -36.780 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -774.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.637890 (E_RNA) where: Base-Base interactions energy: -526.431 where: short stacking energy: -222.357 Base-Backbone interact. energy: 0.554 local terms energy: -248.760264 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -65.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -765.776428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.776428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.776428 (E_RNA) where: Base-Base interactions energy: -532.545 where: short stacking energy: -238.268 Base-Backbone interact. energy: 0.919 local terms energy: -234.149974 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -638.131395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.131395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.131395 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.814 local terms energy: -215.546805 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -408.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.537465 (E_RNA) where: Base-Base interactions energy: -232.734 where: short stacking energy: -117.829 Base-Backbone interact. energy: 0.776 local terms energy: -176.579159 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -462.253205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.253205 (E_RNA) where: Base-Base interactions energy: -284.689 where: short stacking energy: -127.923 Base-Backbone interact. energy: 3.124 local terms energy: -180.688590 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -29.422 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -216.864129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.864129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.864129 (E_RNA) where: Base-Base interactions energy: -59.957 where: short stacking energy: -52.991 Base-Backbone interact. energy: -1.051 local terms energy: -155.855734 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: 0.246 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -895.503650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.503650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.503650 (E_RNA) where: Base-Base interactions energy: -625.918 where: short stacking energy: -261.812 Base-Backbone interact. energy: -2.114 local terms energy: -267.471738 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -80.173 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: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -858.723524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.723524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.723524 (E_RNA) where: Base-Base interactions energy: -597.099 where: short stacking energy: -259.844 Base-Backbone interact. energy: -0.298 local terms energy: -261.326816 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -71.537 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -864.415655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.415655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.415655 (E_RNA) where: Base-Base interactions energy: -593.225 where: short stacking energy: -253.647 Base-Backbone interact. energy: -1.674 local terms energy: -269.516397 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -76.194 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -836.402460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.402460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.402460 (E_RNA) where: Base-Base interactions energy: -573.392 where: short stacking energy: -251.360 Base-Backbone interact. energy: -1.171 local terms energy: -261.838932 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -761.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.189242 (E_RNA) where: Base-Base interactions energy: -518.087 where: short stacking energy: -231.555 Base-Backbone interact. energy: -0.324 local terms energy: -242.778934 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -70.625 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -775.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.846040 (E_RNA) where: Base-Base interactions energy: -541.510 where: short stacking energy: -228.616 Base-Backbone interact. energy: -3.228 local terms energy: -231.108312 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -67.009 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -632.856934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.856934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.856934 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.416 local terms energy: -220.179199 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -29.798 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -409.243288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.243288 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -116.664 Base-Backbone interact. energy: -1.882 local terms energy: -165.617810 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -18.613 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -466.880325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.880325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.880325 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -130.136 Base-Backbone interact. energy: -1.850 local terms energy: -167.001491 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -323.133298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.133298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.133298 (E_RNA) where: Base-Base interactions energy: -173.828 where: short stacking energy: -79.619 Base-Backbone interact. energy: -1.567 local terms energy: -147.738378 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -893.971281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.971281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.971281 (E_RNA) where: Base-Base interactions energy: -605.862 where: short stacking energy: -247.408 Base-Backbone interact. energy: -0.797 local terms energy: -287.312903 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -75.950 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -891.734378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.734378 (E_RNA) where: Base-Base interactions energy: -603.872 where: short stacking energy: -264.054 Base-Backbone interact. energy: -1.008 local terms energy: -286.854172 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -82.530 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -856.142879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.142879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.142879 (E_RNA) where: Base-Base interactions energy: -604.979 where: short stacking energy: -255.294 Base-Backbone interact. energy: 1.320 local terms energy: -252.483973 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -67.770 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -832.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.812657 (E_RNA) where: Base-Base interactions energy: -572.619 where: short stacking energy: -247.318 Base-Backbone interact. energy: -0.626 local terms energy: -259.567297 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -33.253 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -747.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.283094 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -207.375 Base-Backbone interact. energy: 4.456 local terms energy: -237.751969 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -65.328 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -743.787595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.787595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.787595 (E_RNA) where: Base-Base interactions energy: -513.244 where: short stacking energy: -223.235 Base-Backbone interact. energy: -0.937 local terms energy: -229.606542 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -68.253 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -652.429665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.429665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.429665 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -180.143 Base-Backbone interact. energy: 1.055 local terms energy: -228.555304 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.417 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -489.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549505 (E_RNA) where: Base-Base interactions energy: -322.986 where: short stacking energy: -149.257 Base-Backbone interact. energy: 0.107 local terms energy: -166.670960 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -33.402 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -402.003192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.003192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.003192 (E_RNA) where: Base-Base interactions energy: -253.152 where: short stacking energy: -138.093 Base-Backbone interact. energy: 0.029 local terms energy: -148.880425 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -18.068 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -333.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.690879 (E_RNA) where: Base-Base interactions energy: -168.609 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.765 local terms energy: -164.317394 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -899.046950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.046950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.046950 (E_RNA) where: Base-Base interactions energy: -614.864 where: short stacking energy: -278.314 Base-Backbone interact. energy: 0.545 local terms energy: -284.728741 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -82.632 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -883.237166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.237166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.237166 (E_RNA) where: Base-Base interactions energy: -625.525 where: short stacking energy: -249.667 Base-Backbone interact. energy: -1.738 local terms energy: -255.974458 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -856.033559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.033559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.033559 (E_RNA) where: Base-Base interactions energy: -589.170 where: short stacking energy: -249.979 Base-Backbone interact. energy: -0.446 local terms energy: -266.417696 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -67.836 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -807.521660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.521660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.521660 (E_RNA) where: Base-Base interactions energy: -556.578 where: short stacking energy: -241.059 Base-Backbone interact. energy: -0.450 local terms energy: -250.494055 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -72.309 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -745.204069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.204069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.204069 (E_RNA) where: Base-Base interactions energy: -500.328 where: short stacking energy: -206.444 Base-Backbone interact. energy: 0.502 local terms energy: -245.377800 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -70.303 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -739.081383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.081383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.081383 (E_RNA) where: Base-Base interactions energy: -505.539 where: short stacking energy: -203.339 Base-Backbone interact. energy: -1.850 local terms energy: -231.692210 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -61.191 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -680.218299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.218299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.218299 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -190.920 Base-Backbone interact. energy: 0.725 local terms energy: -229.046335 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -27.862 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -494.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.180108 (E_RNA) where: Base-Base interactions energy: -295.538 where: short stacking energy: -129.945 Base-Backbone interact. energy: -1.199 local terms energy: -197.443048 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -27.418 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -411.938713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.938713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938713 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -101.464 Base-Backbone interact. energy: 0.761 local terms energy: -175.991969 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -13.131 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -307.038105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.038105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.038105 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.896 local terms energy: -150.719231 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: 3.713 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -904.111309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.111309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.111309 (E_RNA) where: Base-Base interactions energy: -608.880 where: short stacking energy: -269.100 Base-Backbone interact. energy: -1.733 local terms energy: -293.498430 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -87.322 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -879.087323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.087323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.087323 (E_RNA) where: Base-Base interactions energy: -604.686 where: short stacking energy: -243.261 Base-Backbone interact. energy: -0.681 local terms energy: -273.719910 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -72.321 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -856.496517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.496517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.496517 (E_RNA) where: Base-Base interactions energy: -586.642 where: short stacking energy: -249.926 Base-Backbone interact. energy: -0.128 local terms energy: -269.725884 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -73.237 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -800.708985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.708985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.708985 (E_RNA) where: Base-Base interactions energy: -561.146 where: short stacking energy: -230.126 Base-Backbone interact. energy: -0.878 local terms energy: -238.685226 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -63.644 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: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -741.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.112573 (E_RNA) where: Base-Base interactions energy: -506.739 where: short stacking energy: -208.316 Base-Backbone interact. energy: -0.639 local terms energy: -233.734174 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -715.320023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.320023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.320023 (E_RNA) where: Base-Base interactions energy: -467.731 where: short stacking energy: -197.021 Base-Backbone interact. energy: -0.161 local terms energy: -247.428075 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -667.714814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.714814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.714814 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -182.260 Base-Backbone interact. energy: -0.431 local terms energy: -226.525185 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -49.301 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -514.427955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427955 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -157.140 Base-Backbone interact. energy: 0.592 local terms energy: -198.817510 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -32.396 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: 489 Temperature: 1.300000 Total energy: -390.912849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.912849 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -121.815 Base-Backbone interact. energy: -1.745 local terms energy: -156.742447 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -17.367 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -288.626295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.626295 (E_RNA) where: Base-Base interactions energy: -131.199 where: short stacking energy: -80.048 Base-Backbone interact. energy: -1.274 local terms energy: -156.152990 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 2.357 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) out arg RESULTS//1/tRNA-4a4444d8_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -897.988478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.988478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.988478 (E_RNA) where: Base-Base interactions energy: -617.757 where: short stacking energy: -276.763 Base-Backbone interact. energy: -0.152 local terms energy: -280.079469 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -85.456 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -872.673729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.673729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.673729 (E_RNA) where: Base-Base interactions energy: -607.806 where: short stacking energy: -259.281 Base-Backbone interact. energy: 0.959 local terms energy: -265.826603 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -73.981 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -851.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.537787 (E_RNA) where: Base-Base interactions energy: -593.399 where: short stacking energy: -245.793 Base-Backbone interact. energy: -0.902 local terms energy: -257.236660 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -77.515 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -795.295616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.295616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.295616 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -229.340 Base-Backbone interact. energy: -0.438 local terms energy: -245.935718 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -70.418 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -715.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.842485 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -206.530 Base-Backbone interact. energy: -0.596 local terms energy: -246.029193 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -60.925 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -754.351537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.351537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.351537 (E_RNA) where: Base-Base interactions energy: -510.711 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.351 local terms energy: -243.289444 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -70.680 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -668.297316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.297316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.297316 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.360 local terms energy: -248.920168 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -60.639 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -520.776289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776289 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -151.302 Base-Backbone interact. energy: 0.381 local terms energy: -192.004953 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -29.285 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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -387.947066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947066 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -94.551 Base-Backbone interact. energy: -2.314 local terms energy: -183.393015 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -16.789 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -295.245409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.245409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245409 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -88.569 Base-Backbone interact. energy: 1.496 local terms energy: -148.125613 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: 1.063 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)