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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_2-HuR-d073cc89/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_2-HuR-d073cc89/inputs/seq.fa: 1 curr_seq: _GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACUUCUUAUAAGCAUUUUUAUUUAUUUAUUUGGAAUUCGGAUGGAUAGAUCAUGUUGGCCUGAUAAUGU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -279.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860607 (E_RNA) where: Base-Base interactions energy: -7.115 where: short stacking energy: -7.115 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -376.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.419959 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.219 local terms energy: -214.539627 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.156518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156518 (E_RNA) where: Base-Base interactions energy: -155.550 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.241 local terms energy: -198.366222 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -33.262 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -346.593483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.593483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593483 (E_RNA) where: Base-Base interactions energy: -161.948 where: short stacking energy: -141.159 Base-Backbone interact. energy: 0.548 local terms energy: -185.193668 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -36.099 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -341.290126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.290126 (E_RNA) where: Base-Base interactions energy: -161.367 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.768 local terms energy: -180.690666 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -293.911144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.911144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.911144 (E_RNA) where: Base-Base interactions energy: -110.835 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.526 local terms energy: -182.550231 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.080044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.080044 (E_RNA) where: Base-Base interactions energy: -14.446 where: short stacking energy: -14.446 Base-Backbone interact. energy: -0.000 local terms energy: -269.633673 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -30.839 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -283.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.967875 (E_RNA) where: Base-Base interactions energy: -14.303 where: short stacking energy: -14.303 Base-Backbone interact. energy: -0.000 local terms energy: -269.664361 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -281.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716407 (E_RNA) where: Base-Base interactions energy: -15.961 where: short stacking energy: -15.961 Base-Backbone interact. energy: -0.000 local terms energy: -265.755766 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -30.968 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -281.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.720370 (E_RNA) where: Base-Base interactions energy: -15.965 where: short stacking energy: -15.965 Base-Backbone interact. energy: -0.000 local terms energy: -265.755766 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -280.653337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.653337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.653337 (E_RNA) where: Base-Base interactions energy: -15.091 where: short stacking energy: -15.091 Base-Backbone interact. energy: -0.000 local terms energy: -265.562420 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -426.551845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.551845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.551845 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.014 local terms energy: -215.397620 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -42.291 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -379.308617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.308617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.308617 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -122.685 Base-Backbone interact. energy: -1.619 local terms energy: -173.199141 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -14.794 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -394.559417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559417 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.532 local terms energy: -171.267901 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -424.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.404684 (E_RNA) where: Base-Base interactions energy: -235.639 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.936 local terms energy: -187.829417 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -288.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092547 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.182 local terms energy: -173.888342 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -256.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.270173 (E_RNA) where: Base-Base interactions energy: -89.183 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.384 local terms energy: -166.703473 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -2.998 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -235.970240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.970240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.970240 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.869 local terms energy: -144.589386 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: 0.679 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -217.434636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.434636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.434636 (E_RNA) where: Base-Base interactions energy: -86.199 where: short stacking energy: -56.752 Base-Backbone interact. energy: -1.813 local terms energy: -129.422193 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: 4.594 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: 3 Temperature: 1.300000 Total energy: -221.214918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214918 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -59.854 Base-Backbone interact. energy: 2.066 local terms energy: -135.553017 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -182.101170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.101170 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -38.980 Base-Backbone interact. energy: 2.664 local terms energy: -116.143707 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: 13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -459.252409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.252409 (E_RNA) where: Base-Base interactions energy: -247.657 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.584 local terms energy: -211.010743 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -40.522 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -430.476704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.476704 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -140.453 Base-Backbone interact. energy: -1.356 local terms energy: -188.768148 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -19.494 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -436.799980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.799980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.799980 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -123.556 Base-Backbone interact. energy: -1.357 local terms energy: -178.586673 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -400.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.681751 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -129.881 Base-Backbone interact. energy: 0.609 local terms energy: -182.888477 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -28.256 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -397.333122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333122 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -113.898 Base-Backbone interact. energy: -2.820 local terms energy: -164.432520 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -19.129 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -262.616811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.616811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.616811 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -60.104 Base-Backbone interact. energy: -1.125 local terms energy: -143.739455 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: 2.276 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -242.599849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.599849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.599849 (E_RNA) where: Base-Base interactions energy: -101.662 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.100 local terms energy: -140.837823 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: 2.327 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -245.043491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.043491 (E_RNA) where: Base-Base interactions energy: -102.643 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.475 local terms energy: -141.925504 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: 0.494 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -206.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.029188 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.884 local terms energy: -137.672892 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -0.481 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -194.114557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114557 (E_RNA) where: Base-Base interactions energy: -82.335 where: short stacking energy: -43.409 Base-Backbone interact. energy: 3.464 local terms energy: -115.243026 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: 9.486 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -479.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.729033 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.149 local terms energy: -197.090473 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -45.636 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -466.503089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.503089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503089 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -154.589 Base-Backbone interact. energy: -1.608 local terms energy: -196.826848 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -36.582 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -484.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005384 (E_RNA) where: Base-Base interactions energy: -297.038 where: short stacking energy: -132.225 Base-Backbone interact. energy: -2.721 local terms energy: -184.246606 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -401.045198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.045198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.045198 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -112.026 Base-Backbone interact. energy: -1.006 local terms energy: -181.316153 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -21.577 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -403.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179926 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.622 local terms energy: -172.960904 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -343.033652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.033652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.033652 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -95.304 Base-Backbone interact. energy: 0.175 local terms energy: -156.250625 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -23.527 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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -238.739425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.739425 (E_RNA) where: Base-Base interactions energy: -98.278 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.235 local terms energy: -140.226561 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -10.988 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -240.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399553 (E_RNA) where: Base-Base interactions energy: -109.896 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.225 local terms energy: -130.278967 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -200.172902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.172902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.172902 (E_RNA) where: Base-Base interactions energy: -60.802 where: short stacking energy: -42.771 Base-Backbone interact. energy: -1.183 local terms energy: -138.187608 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: 3.540 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -183.908734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.908734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.908734 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -45.073 Base-Backbone interact. energy: -1.721 local terms energy: -118.815832 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 9.356 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -485.815926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815926 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -153.595 Base-Backbone interact. energy: 2.427 local terms energy: -190.650997 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -30.768 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -486.106559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106559 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.614 local terms energy: -203.316383 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -520.159340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.159340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159340 (E_RNA) where: Base-Base interactions energy: -330.814 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.279 local terms energy: -189.066042 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -42.574 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -392.498982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.498982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498982 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.650 local terms energy: -180.070190 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -383.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.904119 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.650 local terms energy: -180.213816 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -27.106 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -375.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628781 (E_RNA) where: Base-Base interactions energy: -220.003 where: short stacking energy: -109.265 Base-Backbone interact. energy: -2.729 local terms energy: -152.896528 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -13.706 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -275.191008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.191008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.191008 (E_RNA) where: Base-Base interactions energy: -129.166 where: short stacking energy: -67.914 Base-Backbone interact. energy: -1.892 local terms energy: -144.133531 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: 2.631 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -199.724735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.724735 (E_RNA) where: Base-Base interactions energy: -64.156 where: short stacking energy: -55.373 Base-Backbone interact. energy: -0.596 local terms energy: -134.973286 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: 14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -213.161255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.161255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.161255 (E_RNA) where: Base-Base interactions energy: -86.281 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.020 local terms energy: -126.859936 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -3.515 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -197.079233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.079233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.079233 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -43.605 Base-Backbone interact. energy: -0.384 local terms energy: -134.212947 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -501.088785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088785 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -154.181 Base-Backbone interact. energy: -2.808 local terms energy: -192.273800 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -539.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312386 (E_RNA) where: Base-Base interactions energy: -339.531 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.621 local terms energy: -199.161021 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -448.350576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.350576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.350576 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -146.886 Base-Backbone interact. energy: -1.907 local terms energy: -195.110470 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -426.437008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.437008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.437008 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -107.382 Base-Backbone interact. energy: -2.972 local terms energy: -164.065166 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -23.776 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: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -401.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.324540 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -103.639 Base-Backbone interact. energy: -2.177 local terms energy: -175.352668 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -16.861 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.688853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688853 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.935 local terms energy: -172.769849 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -37.538 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -263.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.560159 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -69.458 Base-Backbone interact. energy: -2.041 local terms energy: -143.590516 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: 3.806 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -211.852472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.852472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.852472 (E_RNA) where: Base-Base interactions energy: -69.294 where: short stacking energy: -66.496 Base-Backbone interact. energy: -0.559 local terms energy: -141.999774 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -2.668 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -216.639164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.639164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.639164 (E_RNA) where: Base-Base interactions energy: -76.021 where: short stacking energy: -64.053 Base-Backbone interact. energy: 1.416 local terms energy: -142.034702 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -0.930 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -188.598399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.598399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.598399 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -44.273 Base-Backbone interact. energy: -1.876 local terms energy: -121.518806 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: 12.382 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -595.106733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106733 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -195.835 Base-Backbone interact. energy: -1.455 local terms energy: -215.366274 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -52.810 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -511.731134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.731134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.731134 (E_RNA) where: Base-Base interactions energy: -294.733 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.257 local terms energy: -216.741386 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -35.926 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -515.037793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.037793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037793 (E_RNA) where: Base-Base interactions energy: -310.570 where: short stacking energy: -124.281 Base-Backbone interact. energy: -2.573 local terms energy: -201.894311 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -439.220002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220002 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -105.899 Base-Backbone interact. energy: -1.450 local terms energy: -197.334129 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -25.739 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -444.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.965084 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.752 local terms energy: -187.925733 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -389.302108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302108 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.753 local terms energy: -161.110873 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -17.553 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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -307.116529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.116529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.116529 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.771 local terms energy: -159.121909 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -197.948680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948680 (E_RNA) where: Base-Base interactions energy: -59.597 where: short stacking energy: -52.572 Base-Backbone interact. energy: -1.141 local terms energy: -137.210292 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -213.925672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.925672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925672 (E_RNA) where: Base-Base interactions energy: -65.099 where: short stacking energy: -56.468 Base-Backbone interact. energy: -1.358 local terms energy: -147.468589 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: 2.599 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -191.424376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.424376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.424376 (E_RNA) where: Base-Base interactions energy: -66.249 where: short stacking energy: -45.250 Base-Backbone interact. energy: -1.416 local terms energy: -123.758991 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: 10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -621.855178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.855178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.855178 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -187.667 Base-Backbone interact. energy: -0.674 local terms energy: -231.348765 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -51.456 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -546.488097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.488097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488097 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -150.718 Base-Backbone interact. energy: -2.139 local terms energy: -206.492112 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -464.910258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910258 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.891 local terms energy: -206.045356 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -458.426048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.426048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.426048 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -124.473 Base-Backbone interact. energy: -1.687 local terms energy: -201.685910 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -33.585 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -487.427117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427117 (E_RNA) where: Base-Base interactions energy: -300.798 where: short stacking energy: -145.136 Base-Backbone interact. energy: 0.421 local terms energy: -187.050629 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -41.589 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -424.003211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.003211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.003211 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -113.103 Base-Backbone interact. energy: 0.102 local terms energy: -172.538000 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -32.737 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -291.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720627 (E_RNA) where: Base-Base interactions energy: -128.928 where: short stacking energy: -69.280 Base-Backbone interact. energy: -1.257 local terms energy: -161.536058 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -6.510 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -270.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.628834 (E_RNA) where: Base-Base interactions energy: -116.617 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.674 local terms energy: -153.337961 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -225.750454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.750454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.750454 (E_RNA) where: Base-Base interactions energy: -68.651 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.862 local terms energy: -156.238110 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -11.038 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -196.856900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.856900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856900 (E_RNA) where: Base-Base interactions energy: -66.213 where: short stacking energy: -61.275 Base-Backbone interact. energy: -1.804 local terms energy: -128.839321 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: 7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -627.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.788926 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -193.308 Base-Backbone interact. energy: -0.909 local terms energy: -216.565404 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -53.124 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -553.648008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648008 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.519 local terms energy: -196.811542 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -41.294 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -497.840727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840727 (E_RNA) where: Base-Base interactions energy: -301.628 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.230 local terms energy: -195.983374 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -34.450 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.608869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.608869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.608869 (E_RNA) where: Base-Base interactions energy: -276.653 where: short stacking energy: -125.239 Base-Backbone interact. energy: -1.379 local terms energy: -178.576394 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -28.969 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -512.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.329493 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -143.228 Base-Backbone interact. energy: -1.832 local terms energy: -206.824323 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -425.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967745 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.370 local terms energy: -172.872131 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -21.324 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -329.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.983369 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.969 local terms energy: -156.037932 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -291.744509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744509 (E_RNA) where: Base-Base interactions energy: -145.722 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.383 local terms energy: -145.639610 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -5.593 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -212.215638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.215638 (E_RNA) where: Base-Base interactions energy: -94.677 where: short stacking energy: -63.773 Base-Backbone interact. energy: 1.386 local terms energy: -118.924035 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -189.298868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298868 (E_RNA) where: Base-Base interactions energy: -68.041 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.921 local terms energy: -120.337003 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: 2.161 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -637.705341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.705341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.705341 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -168.018 Base-Backbone interact. energy: 0.922 local terms energy: -237.122739 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -56.673 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -537.223211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223211 (E_RNA) where: Base-Base interactions energy: -328.214 where: short stacking energy: -149.870 Base-Backbone interact. energy: 0.780 local terms energy: -209.789344 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -40.650 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -548.014006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014006 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -145.581 Base-Backbone interact. energy: 2.158 local terms energy: -203.096886 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -36.525 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -541.807880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807880 (E_RNA) where: Base-Base interactions energy: -343.845 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.043 local terms energy: -197.920444 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -26.263 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -368.998945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.998945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.998945 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.687 local terms energy: -165.341183 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -12.043 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -411.095857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095857 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -120.818 Base-Backbone interact. energy: -1.519 local terms energy: -172.538931 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -333.484484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.484484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.484484 (E_RNA) where: Base-Base interactions energy: -177.264 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.459 local terms energy: -155.761545 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -268.961617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.961617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.961617 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -82.563 Base-Backbone interact. energy: 8.337 local terms energy: -153.190178 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -201.757984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.757984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757984 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -51.026 Base-Backbone interact. energy: 2.905 local terms energy: -131.690516 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: 4.949 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -199.167566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.167566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.167566 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -46.889 Base-Backbone interact. energy: -1.909 local terms energy: -127.217376 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: 11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -673.575544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.575544 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -180.229 Base-Backbone interact. energy: -1.789 local terms energy: -237.991794 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -59.277 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: 12 Temperature: 0.950000 Total energy: -555.934082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.934082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934082 (E_RNA) where: Base-Base interactions energy: -341.788 where: short stacking energy: -160.265 Base-Backbone interact. energy: -1.504 local terms energy: -212.642267 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -580.593985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593985 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -181.764 Base-Backbone interact. energy: -0.711 local terms energy: -211.364736 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -518.426055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.426055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426055 (E_RNA) where: Base-Base interactions energy: -314.980 where: short stacking energy: -120.106 Base-Backbone interact. energy: 0.909 local terms energy: -204.354484 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -472.695512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.695512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.695512 (E_RNA) where: Base-Base interactions energy: -314.231 where: short stacking energy: -121.798 Base-Backbone interact. energy: -1.051 local terms energy: -157.413647 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -26.445 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -424.041253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.041253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.041253 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.206 local terms energy: -153.750763 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -303.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.188966 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -69.797 Base-Backbone interact. energy: -1.677 local terms energy: -162.807637 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -200.299544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.299544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299544 (E_RNA) where: Base-Base interactions energy: -60.736 where: short stacking energy: -48.772 Base-Backbone interact. energy: -0.422 local terms energy: -139.142324 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -211.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033135 (E_RNA) where: Base-Base interactions energy: -79.122 where: short stacking energy: -61.441 Base-Backbone interact. energy: 1.096 local terms energy: -133.007282 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -14.775 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -182.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.418966 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -47.288 Base-Backbone interact. energy: 3.051 local terms energy: -128.994534 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 6.766 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -675.774663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774663 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -189.300 Base-Backbone interact. energy: 0.343 local terms energy: -238.645650 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646724 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -158.058 Base-Backbone interact. energy: -2.981 local terms energy: -220.794444 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -571.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704498 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.328 local terms energy: -202.758819 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -56.834 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -520.727096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727096 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -141.579 Base-Backbone interact. energy: -2.970 local terms energy: -195.248217 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -35.594 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -469.624478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.624478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.624478 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.794 local terms energy: -166.620022 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -28.935 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -379.610892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.610892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610892 (E_RNA) where: Base-Base interactions energy: -200.826 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.539 local terms energy: -178.245928 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -367.261485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.261485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261485 (E_RNA) where: Base-Base interactions energy: -194.877 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.164 local terms energy: -172.219711 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -16.273 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -211.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.418979 (E_RNA) where: Base-Base interactions energy: -72.911 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.981 local terms energy: -137.526293 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -6.783 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -210.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441021 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -61.247 Base-Backbone interact. energy: -1.433 local terms energy: -136.016340 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -4.209 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -189.465349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.465349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.465349 (E_RNA) where: Base-Base interactions energy: -50.292 where: short stacking energy: -40.682 Base-Backbone interact. energy: 1.365 local terms energy: -140.538823 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: 1.047 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -656.143415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.143415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.143415 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.596 local terms energy: -218.914890 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -56.460 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.072222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.072222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072222 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -164.293 Base-Backbone interact. energy: -2.245 local terms energy: -209.567896 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -557.492306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492306 (E_RNA) where: Base-Base interactions energy: -355.783 where: short stacking energy: -146.104 Base-Backbone interact. energy: -1.382 local terms energy: -200.327589 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -560.229259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229259 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -162.419 Base-Backbone interact. energy: -1.015 local terms energy: -207.149349 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -40.672 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -486.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181019 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -138.603 Base-Backbone interact. energy: 1.029 local terms energy: -186.065102 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -33.023 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -394.897546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.897546 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -102.570 Base-Backbone interact. energy: -0.471 local terms energy: -153.373800 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -20.464 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: 14 Temperature: 1.200000 Total energy: -310.283343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.283343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.283343 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -85.634 Base-Backbone interact. energy: -2.661 local terms energy: -158.362574 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.888 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: 14 Temperature: 1.250000 Total energy: -248.117001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.117001 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -58.947 Base-Backbone interact. energy: 0.585 local terms energy: -153.257555 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -10.059 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -206.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.522150 (E_RNA) where: Base-Base interactions energy: -69.134 where: short stacking energy: -55.515 Base-Backbone interact. energy: 0.403 local terms energy: -137.790994 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -183.552927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.552927 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.202 local terms energy: -113.598291 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: 11.870 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -660.875075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.875075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.875075 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -200.109 Base-Backbone interact. energy: -1.187 local terms energy: -231.684387 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -59.141 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -628.894476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.894476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894476 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -189.942 Base-Backbone interact. energy: 0.933 local terms energy: -222.553422 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -536.319005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.319005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.319005 (E_RNA) where: Base-Base interactions energy: -321.362 where: short stacking energy: -158.734 Base-Backbone interact. energy: -1.307 local terms energy: -213.649886 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -46.026 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -564.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702481 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -139.561 Base-Backbone interact. energy: -1.955 local terms energy: -197.326469 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -38.744 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -492.482820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.482820 (E_RNA) where: Base-Base interactions energy: -294.932 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.506 local terms energy: -197.044649 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -46.537 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: 15 Temperature: 1.150000 Total energy: -400.599878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.599878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599878 (E_RNA) where: Base-Base interactions energy: -254.293 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.591 local terms energy: -145.716291 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -295.885046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885046 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -78.445 Base-Backbone interact. energy: 0.322 local terms energy: -145.738855 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -231.546894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.546894 (E_RNA) where: Base-Base interactions energy: -85.203 where: short stacking energy: -54.426 Base-Backbone interact. energy: -2.614 local terms energy: -143.729810 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: 2.791 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -193.268561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268561 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -49.626 Base-Backbone interact. energy: 1.307 local terms energy: -124.043847 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -21.242 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -202.677838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677838 (E_RNA) where: Base-Base interactions energy: -82.448 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.419 local terms energy: -119.810669 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: 5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -648.396580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.396580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396580 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -184.033 Base-Backbone interact. energy: -0.424 local terms energy: -225.133223 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -47.897 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -646.549163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.549163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.549163 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -190.259 Base-Backbone interact. energy: -1.487 local terms energy: -223.995837 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -31.431 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -547.138195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138195 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -164.598 Base-Backbone interact. energy: 1.514 local terms energy: -206.136774 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.129 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -556.248639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.248639 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -141.880 Base-Backbone interact. energy: -1.885 local terms energy: -179.549331 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -512.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477711 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.682 local terms energy: -207.191922 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -45.975 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -449.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103230 (E_RNA) where: Base-Base interactions energy: -278.828 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.793 local terms energy: -169.482419 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -25.633 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -313.431050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431050 (E_RNA) where: Base-Base interactions energy: -154.112 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.694 local terms energy: -160.013864 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -215.032208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032208 (E_RNA) where: Base-Base interactions energy: -73.624 where: short stacking energy: -58.685 Base-Backbone interact. energy: 0.871 local terms energy: -142.279259 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -2.658 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -196.564196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.564196 (E_RNA) where: Base-Base interactions energy: -79.272 where: short stacking energy: -65.039 Base-Backbone interact. energy: 3.998 local terms energy: -121.290097 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -171.393743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393743 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -37.245 Base-Backbone interact. energy: -0.126 local terms energy: -120.155059 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: 5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -648.014609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.014609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.014609 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -186.685 Base-Backbone interact. energy: -1.268 local terms energy: -223.566581 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -639.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.925698 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -184.961 Base-Backbone interact. energy: -1.326 local terms energy: -209.595026 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -537.217309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217309 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -158.892 Base-Backbone interact. energy: -1.803 local terms energy: -194.130984 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -547.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016441 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.096 local terms energy: -181.348548 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -466.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.881058 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.552 local terms energy: -190.344659 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -452.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291135 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -135.304 Base-Backbone interact. energy: 0.438 local terms energy: -181.591227 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.905 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -317.442731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.442731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.442731 (E_RNA) where: Base-Base interactions energy: -162.763 where: short stacking energy: -98.217 Base-Backbone interact. energy: -1.772 local terms energy: -152.907322 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -221.945366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.945366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.945366 (E_RNA) where: Base-Base interactions energy: -74.544 where: short stacking energy: -61.979 Base-Backbone interact. energy: -0.364 local terms energy: -147.037274 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -202.022096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.022096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.022096 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -51.815 Base-Backbone interact. energy: 0.875 local terms energy: -131.681013 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -17.262 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -209.938835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.938835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.938835 (E_RNA) where: Base-Base interactions energy: -73.915 where: short stacking energy: -62.197 Base-Backbone interact. energy: 0.604 local terms energy: -136.627774 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: 4.190 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -647.294787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.294787 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -196.785 Base-Backbone interact. energy: -0.702 local terms energy: -220.495111 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -51.572 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -649.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.080862 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.955 local terms energy: -206.536653 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -566.551207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551207 (E_RNA) where: Base-Base interactions energy: -356.942 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.411 local terms energy: -209.198742 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -46.694 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.079144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.079144 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -149.054 Base-Backbone interact. energy: -1.278 local terms energy: -188.005253 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -42.274 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: 18 Temperature: 1.100000 Total energy: -515.661033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661033 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.844 local terms energy: -199.329996 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -47.451 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -404.283061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.283061 (E_RNA) where: Base-Base interactions energy: -228.580 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.644 local terms energy: -175.058514 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.606 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -319.758226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.758226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.758226 (E_RNA) where: Base-Base interactions energy: -175.310 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.702 local terms energy: -143.745845 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -12.307 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -228.373545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.373545 (E_RNA) where: Base-Base interactions energy: -98.827 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.815 local terms energy: -128.731310 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: 8.273 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: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -204.184404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.184404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.184404 (E_RNA) where: Base-Base interactions energy: -76.980 where: short stacking energy: -65.558 Base-Backbone interact. energy: -1.822 local terms energy: -125.381601 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.016 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -198.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.137765 (E_RNA) where: Base-Base interactions energy: -66.229 where: short stacking energy: -58.741 Base-Backbone interact. energy: -0.729 local terms energy: -131.179761 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: 4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -643.586113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.586113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.586113 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -191.788 Base-Backbone interact. energy: -2.028 local terms energy: -228.940657 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -650.288941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.288941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.288941 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -187.626 Base-Backbone interact. energy: -0.834 local terms energy: -234.015958 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -58.356 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -560.320151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.320151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320151 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.580 local terms energy: -207.754801 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -542.923985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923985 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -139.798 Base-Backbone interact. energy: -1.771 local terms energy: -214.552132 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -37.978 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.825713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.825713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825713 (E_RNA) where: Base-Base interactions energy: -303.375 where: short stacking energy: -140.256 Base-Backbone interact. energy: -2.568 local terms energy: -183.883366 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -29.727 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -425.820280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820280 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.184 local terms energy: -177.258168 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -21.865 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -323.711500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.711500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.711500 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.319 local terms energy: -170.219912 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -10.896 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -224.251652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.251652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251652 (E_RNA) where: Base-Base interactions energy: -90.007 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.051 local terms energy: -134.193172 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -1.159 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -206.016719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016719 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -54.271 Base-Backbone interact. energy: 1.234 local terms energy: -146.040088 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -198.761840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.761840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.761840 (E_RNA) where: Base-Base interactions energy: -80.793 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.217 local terms energy: -117.751786 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: 15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -682.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.494997 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.705 local terms energy: -239.797166 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -63.622 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -620.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.710986 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.536 local terms energy: -215.302023 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -592.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991655 (E_RNA) where: Base-Base interactions energy: -378.459 where: short stacking energy: -172.779 Base-Backbone interact. energy: 0.767 local terms energy: -215.299707 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -50.734 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -518.070360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070360 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.031 local terms energy: -196.736294 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.122 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -490.637189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.637189 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -130.277 Base-Backbone interact. energy: -3.626 local terms energy: -179.034495 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -441.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.532060 (E_RNA) where: Base-Base interactions energy: -253.129 where: short stacking energy: -116.357 Base-Backbone interact. energy: -1.108 local terms energy: -187.295502 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -357.609895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.609895 (E_RNA) where: Base-Base interactions energy: -195.800 where: short stacking energy: -111.916 Base-Backbone interact. energy: -1.308 local terms energy: -160.502247 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -14.565 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -226.212829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.212829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.212829 (E_RNA) where: Base-Base interactions energy: -91.598 where: short stacking energy: -61.126 Base-Backbone interact. energy: 1.624 local terms energy: -136.238895 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -28.635 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -235.833830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.833830 (E_RNA) where: Base-Base interactions energy: -90.943 where: short stacking energy: -55.676 Base-Backbone interact. energy: 0.385 local terms energy: -145.276127 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -190.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117003 (E_RNA) where: Base-Base interactions energy: -64.904 where: short stacking energy: -57.530 Base-Backbone interact. energy: 1.178 local terms energy: -126.390717 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: 6.379 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -672.254810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.254810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.254810 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -192.160 Base-Backbone interact. energy: 1.580 local terms energy: -224.844245 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -57.326 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -621.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.707608 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.675 local terms energy: -211.027009 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -566.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365668 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -155.347 Base-Backbone interact. energy: -1.011 local terms energy: -210.204634 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -531.861940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861940 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -167.491 Base-Backbone interact. energy: -1.866 local terms energy: -189.129247 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.986 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -491.058979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058979 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.247 local terms energy: -181.560923 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -38.659 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -497.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.054825 (E_RNA) where: Base-Base interactions energy: -317.596 where: short stacking energy: -141.274 Base-Backbone interact. energy: -1.068 local terms energy: -178.391665 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -369.033221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.033221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.033221 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.791 local terms energy: -167.042681 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -18.749 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: 21 Temperature: 1.250000 Total energy: -273.546251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.546251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.546251 (E_RNA) where: Base-Base interactions energy: -121.705 where: short stacking energy: -62.257 Base-Backbone interact. energy: -2.901 local terms energy: -148.939900 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -3.915 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -217.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.016741 (E_RNA) where: Base-Base interactions energy: -88.333 where: short stacking energy: -70.307 Base-Backbone interact. energy: -1.221 local terms energy: -127.463413 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: 1.043 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -191.676999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.676999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676999 (E_RNA) where: Base-Base interactions energy: -80.992 where: short stacking energy: -48.804 Base-Backbone interact. energy: -1.312 local terms energy: -109.373546 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: 16.347 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -670.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.743640 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -203.295 Base-Backbone interact. energy: -0.445 local terms energy: -224.740705 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -55.589 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -615.812730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.812730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.812730 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.917 local terms energy: -229.648647 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -30.650 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -591.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149019 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.384 local terms energy: -214.224960 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -44.574 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -535.362112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.362112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362112 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.041 local terms energy: -202.902561 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -531.673167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673167 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.630 local terms energy: -207.507897 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -37.301 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -466.807618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807618 (E_RNA) where: Base-Base interactions energy: -302.589 where: short stacking energy: -128.589 Base-Backbone interact. energy: -2.272 local terms energy: -161.946340 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -34.756 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -309.873806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.873806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.873806 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.273 local terms energy: -145.722968 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -17.480 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -265.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.669678 (E_RNA) where: Base-Base interactions energy: -120.831 where: short stacking energy: -82.434 Base-Backbone interact. energy: -1.570 local terms energy: -143.268212 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -10.149 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -211.358142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.358142 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.778 local terms energy: -139.657258 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -13.267 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -200.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.189245 (E_RNA) where: Base-Base interactions energy: -59.120 where: short stacking energy: -54.249 Base-Backbone interact. energy: 0.656 local terms energy: -141.725294 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -3.723 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -673.578102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.578102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.578102 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -189.000 Base-Backbone interact. energy: -1.834 local terms energy: -229.454796 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -55.741 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: 23 Temperature: 0.950000 Total energy: -641.421551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.421551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421551 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -174.158 Base-Backbone interact. energy: -1.639 local terms energy: -237.304285 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -619.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.935961 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -181.356 Base-Backbone interact. energy: 0.779 local terms energy: -209.935248 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -580.605012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605012 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.548 local terms energy: -195.755615 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -525.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.373000 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -136.626 Base-Backbone interact. energy: 0.229 local terms energy: -199.220414 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -446.730233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.730233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.730233 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -117.894 Base-Backbone interact. energy: -1.806 local terms energy: -160.515299 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -389.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051269 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -105.577 Base-Backbone interact. energy: 2.144 local terms energy: -167.898429 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -284.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.726221 (E_RNA) where: Base-Base interactions energy: -132.802 where: short stacking energy: -72.298 Base-Backbone interact. energy: 1.233 local terms energy: -153.157195 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -18.494 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -203.691130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.691130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691130 (E_RNA) where: Base-Base interactions energy: -74.290 where: short stacking energy: -56.957 Base-Backbone interact. energy: 0.163 local terms energy: -129.564497 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -0.423 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -190.250497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.250497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.250497 (E_RNA) where: Base-Base interactions energy: -59.493 where: short stacking energy: -46.250 Base-Backbone interact. energy: -0.772 local terms energy: -129.985922 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: 7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -665.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.708204 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -185.160 Base-Backbone interact. energy: -0.746 local terms energy: -220.443466 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -644.419049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.419049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.419049 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -183.071 Base-Backbone interact. energy: -0.338 local terms energy: -221.495965 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -620.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.718665 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -173.460 Base-Backbone interact. energy: -1.163 local terms energy: -209.221556 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -53.240 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -541.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428195 (E_RNA) where: Base-Base interactions energy: -350.015 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.467 local terms energy: -190.946689 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -38.756 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -512.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606119 (E_RNA) where: Base-Base interactions energy: -302.309 where: short stacking energy: -136.891 Base-Backbone interact. energy: -1.114 local terms energy: -209.182848 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -504.991207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991207 (E_RNA) where: Base-Base interactions energy: -310.320 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.538 local terms energy: -194.133200 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -41.374 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -405.220583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.220583 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -115.956 Base-Backbone interact. energy: -1.336 local terms energy: -164.930723 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.965 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -279.592054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592054 (E_RNA) where: Base-Base interactions energy: -134.204 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.228 local terms energy: -145.160383 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -4.489 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -202.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069502 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -49.810 Base-Backbone interact. energy: -0.538 local terms energy: -139.920513 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -200.321808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321808 (E_RNA) where: Base-Base interactions energy: -79.485 where: short stacking energy: -44.783 Base-Backbone interact. energy: 0.355 local terms energy: -121.191283 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: 10.486 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -661.404269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.404269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.404269 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -192.293 Base-Backbone interact. energy: -0.489 local terms energy: -223.776474 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -666.455438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.455438 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -194.599 Base-Backbone interact. energy: -1.124 local terms energy: -214.922791 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -631.519972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.519972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.519972 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -187.640 Base-Backbone interact. energy: -1.240 local terms energy: -212.134832 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -589.883601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883601 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -163.498 Base-Backbone interact. energy: -1.409 local terms energy: -206.001606 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -482.724865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.724865 (E_RNA) where: Base-Base interactions energy: -288.733 where: short stacking energy: -128.403 Base-Backbone interact. energy: -1.094 local terms energy: -192.897541 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -34.751 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: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -519.405256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405256 (E_RNA) where: Base-Base interactions energy: -320.360 where: short stacking energy: -134.503 Base-Backbone interact. energy: -1.147 local terms energy: -197.898581 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -36.697 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -430.641979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.641979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.641979 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -113.975 Base-Backbone interact. energy: -1.585 local terms energy: -173.551047 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -27.740 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -258.845763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845763 (E_RNA) where: Base-Base interactions energy: -119.959 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.607 local terms energy: -138.279878 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: 2.109 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -196.875932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875932 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -56.059 Base-Backbone interact. energy: 0.745 local terms energy: -137.447367 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: 9.466 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -193.711324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.711324 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -53.465 Base-Backbone interact. energy: -2.383 local terms energy: -124.107839 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: 2.768 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: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -650.339750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.339750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.339750 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.325 local terms energy: -233.642325 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -33.640 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -694.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.993468 (E_RNA) where: Base-Base interactions energy: -464.545 where: short stacking energy: -202.884 Base-Backbone interact. energy: -1.588 local terms energy: -228.859939 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -621.462322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.462322 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -185.705 Base-Backbone interact. energy: -1.394 local terms energy: -213.924902 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -53.660 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -582.075163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075163 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -159.463 Base-Backbone interact. energy: 0.284 local terms energy: -208.379056 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -37.890 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.234721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234721 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -139.223 Base-Backbone interact. energy: -1.634 local terms energy: -201.466246 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -33.399 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -433.570329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.570329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.570329 (E_RNA) where: Base-Base interactions energy: -254.201 where: short stacking energy: -124.820 Base-Backbone interact. energy: 0.428 local terms energy: -179.798006 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -28.232 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -419.847026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.847026 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -115.831 Base-Backbone interact. energy: 4.531 local terms energy: -180.344228 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -30.836 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: 26 Temperature: 1.250000 Total energy: -288.616166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.616166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.616166 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -71.103 Base-Backbone interact. energy: -1.908 local terms energy: -156.190251 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -222.276589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276589 (E_RNA) where: Base-Base interactions energy: -83.748 where: short stacking energy: -64.619 Base-Backbone interact. energy: 3.464 local terms energy: -141.993338 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -16.671 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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -172.247619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.247619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.247619 (E_RNA) where: Base-Base interactions energy: -51.855 where: short stacking energy: -45.104 Base-Backbone interact. energy: 0.747 local terms energy: -121.139802 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -656.536817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.536817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.536817 (E_RNA) where: Base-Base interactions energy: -407.428 where: short stacking energy: -190.518 Base-Backbone interact. energy: -0.967 local terms energy: -248.141509 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -705.106243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.106243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.106243 (E_RNA) where: Base-Base interactions energy: -472.341 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.966 local terms energy: -231.798732 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -63.000 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -602.038526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038526 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -164.615 Base-Backbone interact. energy: -1.162 local terms energy: -204.885003 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -41.187 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -567.721249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721249 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.771 local terms energy: -201.484547 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -53.449 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -527.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847117 (E_RNA) where: Base-Base interactions energy: -331.754 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.101 local terms energy: -195.991191 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -44.705 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -440.915029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.915029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915029 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.724 local terms energy: -194.364176 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -411.837237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.837237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837237 (E_RNA) where: Base-Base interactions energy: -247.735 where: short stacking energy: -97.741 Base-Backbone interact. energy: 0.569 local terms energy: -164.670916 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -269.386038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.386038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.386038 (E_RNA) where: Base-Base interactions energy: -134.949 where: short stacking energy: -70.109 Base-Backbone interact. energy: 5.482 local terms energy: -139.919440 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -5.751 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -207.726945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.726945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.726945 (E_RNA) where: Base-Base interactions energy: -77.573 where: short stacking energy: -65.669 Base-Backbone interact. energy: -0.844 local terms energy: -129.310371 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: 7.268 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: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -193.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.676100 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -36.051 Base-Backbone interact. energy: -1.310 local terms energy: -139.712781 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: 7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -675.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.072832 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -203.274 Base-Backbone interact. energy: -0.339 local terms energy: -234.437353 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -693.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.099554 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -185.918 Base-Backbone interact. energy: -0.306 local terms energy: -218.714930 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -60.414 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -619.790960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.790960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.790960 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.270 local terms energy: -210.826972 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -53.143 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -594.993392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993392 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -151.116 Base-Backbone interact. energy: -1.208 local terms energy: -213.557014 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.905 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -550.293117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293117 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.883 local terms energy: -203.114492 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.265 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -454.366841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.366841 (E_RNA) where: Base-Base interactions energy: -284.359 where: short stacking energy: -132.428 Base-Backbone interact. energy: 4.983 local terms energy: -174.990884 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -27.309 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.028524 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.918 local terms energy: -174.143128 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -278.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814641 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -75.823 Base-Backbone interact. energy: 0.292 local terms energy: -133.861348 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -2.161 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -205.517815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.517815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517815 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -43.622 Base-Backbone interact. energy: -0.501 local terms energy: -134.752061 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: 1.777 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: 28 Temperature: 1.350000 Total energy: -200.547890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547890 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -40.004 Base-Backbone interact. energy: -1.425 local terms energy: -130.992546 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: 5.588 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -667.624844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.624844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.624844 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.253 local terms energy: -229.342787 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -62.026 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: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -693.709310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.709310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.709310 (E_RNA) where: Base-Base interactions energy: -470.512 where: short stacking energy: -190.768 Base-Backbone interact. energy: -0.964 local terms energy: -222.234242 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -61.209 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -632.884883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.884883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.884883 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.762 local terms energy: -213.601227 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -592.786701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786701 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.987 local terms energy: -228.503962 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -556.212475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212475 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -153.377 Base-Backbone interact. energy: 0.192 local terms energy: -192.935842 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.799 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -505.465341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465341 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -123.110 Base-Backbone interact. energy: 4.049 local terms energy: -180.577752 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -451.674668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.674668 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -120.255 Base-Backbone interact. energy: -2.251 local terms energy: -185.046435 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -254.166594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166594 (E_RNA) where: Base-Base interactions energy: -134.661 where: short stacking energy: -90.584 Base-Backbone interact. energy: -1.273 local terms energy: -118.233039 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -6.685 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -218.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.824125 (E_RNA) where: Base-Base interactions energy: -77.687 where: short stacking energy: -61.878 Base-Backbone interact. energy: 2.700 local terms energy: -143.837076 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -3.646 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: 29 Temperature: 1.350000 Total energy: -174.551076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.551076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.551076 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -38.888 Base-Backbone interact. energy: -1.042 local terms energy: -126.502368 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: 8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -709.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.422125 (E_RNA) where: Base-Base interactions energy: -473.612 where: short stacking energy: -209.631 Base-Backbone interact. energy: -0.283 local terms energy: -235.527148 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -661.715781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.715781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.715781 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -199.018 Base-Backbone interact. energy: -1.210 local terms energy: -232.571873 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -64.234 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: 30 Temperature: 1.000000 Total energy: -623.887859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.887859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.887859 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.415 local terms energy: -222.284223 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -57.979 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -612.306773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.306773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306773 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -180.025 Base-Backbone interact. energy: -1.283 local terms energy: -208.762952 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -53.046 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -584.273875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273875 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -174.437 Base-Backbone interact. energy: -1.251 local terms energy: -199.385975 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -59.096 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -496.141743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141743 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.474 local terms energy: -198.723964 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -46.180 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -422.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.245714 (E_RNA) where: Base-Base interactions energy: -243.751 where: short stacking energy: -128.066 Base-Backbone interact. energy: -1.417 local terms energy: -177.078402 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -25.777 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -215.344161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.344161 (E_RNA) where: Base-Base interactions energy: -91.785 where: short stacking energy: -45.940 Base-Backbone interact. energy: 1.127 local terms energy: -124.687022 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: 11.149 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -195.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063412 (E_RNA) where: Base-Base interactions energy: -60.660 where: short stacking energy: -46.471 Base-Backbone interact. energy: -1.500 local terms energy: -132.903994 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -12.319 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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -206.798669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.798669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.798669 (E_RNA) where: Base-Base interactions energy: -76.350 where: short stacking energy: -49.480 Base-Backbone interact. energy: 0.255 local terms energy: -130.703210 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: 4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -706.500532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.500532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.500532 (E_RNA) where: Base-Base interactions energy: -477.040 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.609 local terms energy: -228.851514 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -665.537308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.537308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537308 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -210.081 Base-Backbone interact. energy: -0.366 local terms energy: -240.909161 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -642.936130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.936130 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -184.063 Base-Backbone interact. energy: 1.214 local terms energy: -229.321261 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -60.136 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -620.286244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.286244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286244 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.197 local terms energy: -211.760395 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -570.827894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827894 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -161.929 Base-Backbone interact. energy: -2.034 local terms energy: -186.372034 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -484.598014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.598014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.598014 (E_RNA) where: Base-Base interactions energy: -282.325 where: short stacking energy: -135.528 Base-Backbone interact. energy: 0.452 local terms energy: -202.725056 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -37.683 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -419.355754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.355754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.355754 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -115.296 Base-Backbone interact. energy: -1.401 local terms energy: -170.707267 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -24.380 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -247.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.926446 (E_RNA) where: Base-Base interactions energy: -89.191 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.541 local terms energy: -158.193775 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -202.787119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.787119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.787119 (E_RNA) where: Base-Base interactions energy: -80.247 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.107 local terms energy: -122.433668 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -7.229 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -191.055445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.055445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.055445 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -46.873 Base-Backbone interact. energy: 0.788 local terms energy: -124.054944 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -2.159 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -717.812918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.812918 (E_RNA) where: Base-Base interactions energy: -483.939 where: short stacking energy: -204.091 Base-Backbone interact. energy: -1.876 local terms energy: -231.998068 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -65.952 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -659.572880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.572880 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -208.872 Base-Backbone interact. energy: -0.628 local terms energy: -233.811180 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -644.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.154691 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -177.178 Base-Backbone interact. energy: -1.041 local terms energy: -230.542407 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -53.782 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -608.893426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893426 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -178.860 Base-Backbone interact. energy: -0.919 local terms energy: -217.280875 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -533.276423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.276423 (E_RNA) where: Base-Base interactions energy: -338.171 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.104 local terms energy: -195.002165 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -434.960766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.960766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.960766 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.638 local terms energy: -175.758858 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -443.181113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.181113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.181113 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -118.218 Base-Backbone interact. energy: -1.363 local terms energy: -180.812141 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -204.487556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.487556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.487556 (E_RNA) where: Base-Base interactions energy: -80.411 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.539 local terms energy: -123.537708 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: 7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -194.693924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.693924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.693924 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -28.024 Base-Backbone interact. energy: 0.124 local terms energy: -138.066929 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -182.492832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.492832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.492832 (E_RNA) where: Base-Base interactions energy: -51.298 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.353 local terms energy: -130.841978 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: 14.846 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -718.779752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.779752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.779752 (E_RNA) where: Base-Base interactions energy: -482.916 where: short stacking energy: -199.661 Base-Backbone interact. energy: 0.103 local terms energy: -235.967163 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -678.835199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.835199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.835199 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -203.159 Base-Backbone interact. energy: -1.042 local terms energy: -243.928710 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -660.138098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.138098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.138098 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -186.359 Base-Backbone interact. energy: 0.158 local terms energy: -225.249851 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -52.090 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -577.589307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589307 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -153.092 Base-Backbone interact. energy: 0.553 local terms energy: -215.368403 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -54.088 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.432168 (E_RNA) where: Base-Base interactions energy: -347.470 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.182 local terms energy: -181.779367 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -42.282 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -431.454988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.454988 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.658 local terms energy: -168.535855 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -344.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.427599 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.826 local terms energy: -146.186763 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -13.235 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -237.403148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403148 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -49.025 Base-Backbone interact. energy: 0.855 local terms energy: -125.748995 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 15.507 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -205.887391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887391 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.698 local terms energy: -134.973079 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: 6.033 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: 33 Temperature: 1.350000 Total energy: -196.296831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.296831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.296831 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.982 local terms energy: -121.611342 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: 13.890 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -727.675754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.675754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.675754 (E_RNA) where: Base-Base interactions energy: -484.178 where: short stacking energy: -210.444 Base-Backbone interact. energy: -0.804 local terms energy: -242.693430 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -65.285 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -648.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861398 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -200.936 Base-Backbone interact. energy: 0.207 local terms energy: -235.390604 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -656.059976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.059976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.059976 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -180.726 Base-Backbone interact. energy: 0.103 local terms energy: -229.791614 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -565.313395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313395 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -171.616 Base-Backbone interact. energy: 0.806 local terms energy: -209.610620 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -48.585 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.618150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618150 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.508 local terms energy: -193.887730 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -39.521 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -436.755878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.755878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.755878 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -125.253 Base-Backbone interact. energy: -1.060 local terms energy: -175.956217 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -20.132 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -339.769377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769377 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -97.712 Base-Backbone interact. energy: -2.703 local terms energy: -112.095142 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -7.496 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -240.227129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.227129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.227129 (E_RNA) where: Base-Base interactions energy: -86.319 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.349 local terms energy: -153.558865 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -198.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.708205 (E_RNA) where: Base-Base interactions energy: -74.707 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.582 local terms energy: -123.419244 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -3.583 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -186.131496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.131496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.131496 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.893 local terms energy: -126.550944 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: 3.629 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -712.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.774363 (E_RNA) where: Base-Base interactions energy: -472.838 where: short stacking energy: -199.258 Base-Backbone interact. energy: -1.015 local terms energy: -238.921360 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -63.043 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -668.211382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.211382 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -197.888 Base-Backbone interact. energy: -0.193 local terms energy: -226.374386 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -669.949524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.949524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.949524 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.237 local terms energy: -237.196150 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -550.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353664 (E_RNA) where: Base-Base interactions energy: -352.645 where: short stacking energy: -165.323 Base-Backbone interact. energy: -1.368 local terms energy: -196.340656 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -41.402 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -550.177697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177697 (E_RNA) where: Base-Base interactions energy: -351.437 where: short stacking energy: -163.086 Base-Backbone interact. energy: 3.076 local terms energy: -201.816000 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -444.586534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586534 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -130.239 Base-Backbone interact. energy: -1.145 local terms energy: -166.903355 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -18.706 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -317.611637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.611637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.611637 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -90.939 Base-Backbone interact. energy: 2.048 local terms energy: -148.232055 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -217.001285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.001285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.001285 (E_RNA) where: Base-Base interactions energy: -83.143 where: short stacking energy: -59.370 Base-Backbone interact. energy: -1.105 local terms energy: -132.752999 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -205.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.027725 (E_RNA) where: Base-Base interactions energy: -64.802 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.432 local terms energy: -139.793692 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -190.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.713089 (E_RNA) where: Base-Base interactions energy: -76.151 where: short stacking energy: -39.680 Base-Backbone interact. energy: 0.927 local terms energy: -115.489375 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.426 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -719.192323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192323 (E_RNA) where: Base-Base interactions energy: -469.244 where: short stacking energy: -199.366 Base-Backbone interact. energy: -0.990 local terms energy: -248.958823 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -67.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -649.335953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.335953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.335953 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -191.642 Base-Backbone interact. energy: -0.904 local terms energy: -215.712728 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -654.961943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.961943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.961943 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -174.990 Base-Backbone interact. energy: -1.194 local terms energy: -234.700853 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -31.687 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306099 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -149.288 Base-Backbone interact. energy: -1.148 local terms energy: -184.991544 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -39.075 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -527.920700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.920700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920700 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -150.019 Base-Backbone interact. energy: -1.324 local terms energy: -186.058820 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -487.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166389 (E_RNA) where: Base-Base interactions energy: -307.682 where: short stacking energy: -130.021 Base-Backbone interact. energy: -1.041 local terms energy: -178.443157 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -35.542 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -299.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.047130 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.572 local terms energy: -138.966182 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -22.417 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -254.887190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.887190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.887190 (E_RNA) where: Base-Base interactions energy: -111.097 where: short stacking energy: -72.786 Base-Backbone interact. energy: -1.032 local terms energy: -142.758333 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -7.929 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -194.665199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665199 (E_RNA) where: Base-Base interactions energy: -65.288 where: short stacking energy: -38.886 Base-Backbone interact. energy: -0.167 local terms energy: -129.211134 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: 3.824 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: 36 Temperature: 1.350000 Total energy: -179.795258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.795258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.795258 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.260 local terms energy: -119.749151 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 7.136 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: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -729.912267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.912267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.912267 (E_RNA) where: Base-Base interactions energy: -493.799 where: short stacking energy: -201.585 Base-Backbone interact. energy: 0.228 local terms energy: -236.341043 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -692.738395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.738395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.738395 (E_RNA) where: Base-Base interactions energy: -462.344 where: short stacking energy: -188.697 Base-Backbone interact. energy: 0.974 local terms energy: -231.369324 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -59.094 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -648.731328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.731328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.731328 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.267 local terms energy: -224.094534 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -517.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.993218 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.979 local terms energy: -207.654386 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -528.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.259032 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -149.476 Base-Backbone interact. energy: 0.091 local terms energy: -203.229525 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -520.796212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796212 (E_RNA) where: Base-Base interactions energy: -316.909 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.367 local terms energy: -203.520196 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -44.662 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -291.489146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.489146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.489146 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -75.020 Base-Backbone interact. energy: 0.155 local terms energy: -140.442427 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -293.688669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.688669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.688669 (E_RNA) where: Base-Base interactions energy: -143.828 where: short stacking energy: -85.098 Base-Backbone interact. energy: -1.559 local terms energy: -148.301329 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -198.695534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.695534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.695534 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -60.451 Base-Backbone interact. energy: -1.066 local terms energy: -123.787900 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -188.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.700180 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -51.266 Base-Backbone interact. energy: 1.600 local terms energy: -135.064421 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -0.930 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -717.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.108363 (E_RNA) where: Base-Base interactions energy: -465.248 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.319 local terms energy: -251.541350 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -38.676 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -713.768799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.768799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.768799 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.744 local terms energy: -251.803063 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -650.134890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.134890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.134890 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -179.102 Base-Backbone interact. energy: 3.106 local terms energy: -221.200627 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -528.404688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.404688 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -146.102 Base-Backbone interact. energy: -1.729 local terms energy: -188.611833 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -487.314855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.314855 (E_RNA) where: Base-Base interactions energy: -299.202 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.691 local terms energy: -187.421480 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -496.210044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210044 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.274 local terms energy: -183.636773 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -29.521 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: 38 Temperature: 1.200000 Total energy: -310.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.590914 (E_RNA) where: Base-Base interactions energy: -157.880 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.425 local terms energy: -152.286102 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -11.115 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: 38 Temperature: 1.250000 Total energy: -242.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.887218 (E_RNA) where: Base-Base interactions energy: -102.294 where: short stacking energy: -53.441 Base-Backbone interact. energy: -1.203 local terms energy: -139.390497 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -15.509 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -228.873437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.873437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.873437 (E_RNA) where: Base-Base interactions energy: -94.366 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.915 local terms energy: -133.593027 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 7.863 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -185.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.527423 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -55.162 Base-Backbone interact. energy: 2.960 local terms energy: -124.988816 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: 7.583 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -704.283937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.283937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.283937 (E_RNA) where: Base-Base interactions energy: -467.579 where: short stacking energy: -215.858 Base-Backbone interact. energy: -1.310 local terms energy: -235.395055 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -66.146 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -676.549307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549307 (E_RNA) where: Base-Base interactions energy: -447.566 where: short stacking energy: -189.331 Base-Backbone interact. energy: -0.389 local terms energy: -228.595227 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -35.134 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -711.661840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.661840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.661840 (E_RNA) where: Base-Base interactions energy: -490.180 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.738 local terms energy: -220.743185 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -527.495296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495296 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -140.440 Base-Backbone interact. energy: -1.393 local terms energy: -208.657331 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -519.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778689 (E_RNA) where: Base-Base interactions energy: -337.541 where: short stacking energy: -148.202 Base-Backbone interact. energy: 2.443 local terms energy: -184.680219 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -33.429 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -484.236129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.236129 (E_RNA) where: Base-Base interactions energy: -293.875 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.459 local terms energy: -189.901552 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -30.673 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -304.401777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.401777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.401777 (E_RNA) where: Base-Base interactions energy: -154.511 where: short stacking energy: -81.508 Base-Backbone interact. energy: 0.655 local terms energy: -150.545900 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.863 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -266.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.597223 (E_RNA) where: Base-Base interactions energy: -129.234 where: short stacking energy: -86.528 Base-Backbone interact. energy: -1.323 local terms energy: -136.040416 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -9.986 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -202.447118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.447118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.447118 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -38.151 Base-Backbone interact. energy: 0.493 local terms energy: -137.266954 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: 3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -189.718415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.718415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.718415 (E_RNA) where: Base-Base interactions energy: -65.078 where: short stacking energy: -57.896 Base-Backbone interact. energy: -1.599 local terms energy: -123.041738 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: 3.098 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -695.717431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.717431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.717431 (E_RNA) where: Base-Base interactions energy: -453.998 where: short stacking energy: -209.016 Base-Backbone interact. energy: -0.766 local terms energy: -240.953588 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -694.259625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.259625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.259625 (E_RNA) where: Base-Base interactions energy: -464.024 where: short stacking energy: -190.293 Base-Backbone interact. energy: 0.480 local terms energy: -230.715565 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -32.668 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -717.984852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.984852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.984852 (E_RNA) where: Base-Base interactions energy: -470.441 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.876 local terms energy: -246.667210 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -67.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -510.135607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135607 (E_RNA) where: Base-Base interactions energy: -323.678 where: short stacking energy: -141.901 Base-Backbone interact. energy: 0.923 local terms energy: -187.380780 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -38.983 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -502.540462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.540462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540462 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.237 local terms energy: -186.220362 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.329 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -467.391563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391563 (E_RNA) where: Base-Base interactions energy: -290.409 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.121 local terms energy: -176.861548 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -299.981969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.981969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981969 (E_RNA) where: Base-Base interactions energy: -127.546 where: short stacking energy: -80.306 Base-Backbone interact. energy: -1.305 local terms energy: -171.131058 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -13.264 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -239.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437503 (E_RNA) where: Base-Base interactions energy: -96.113 where: short stacking energy: -52.186 Base-Backbone interact. energy: -0.674 local terms energy: -142.650972 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -197.153436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.153436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.153436 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -49.876 Base-Backbone interact. energy: 1.951 local terms energy: -134.619282 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -0.858 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: 40 Temperature: 1.350000 Total energy: -190.370085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.370085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.370085 (E_RNA) where: Base-Base interactions energy: -49.164 where: short stacking energy: -46.691 Base-Backbone interact. energy: 1.529 local terms energy: -142.735167 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -688.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.073987 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -198.970 Base-Backbone interact. energy: -3.150 local terms energy: -241.075511 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -62.170 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -732.494781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.494781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.494781 (E_RNA) where: Base-Base interactions energy: -488.951 where: short stacking energy: -200.902 Base-Backbone interact. energy: 0.153 local terms energy: -243.696647 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -69.246 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -696.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.227368 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -196.456 Base-Backbone interact. energy: -0.869 local terms energy: -237.519198 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.929839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929839 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -157.988 Base-Backbone interact. energy: -1.176 local terms energy: -205.740449 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -465.580363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.580363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580363 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -123.154 Base-Backbone interact. energy: -3.312 local terms energy: -189.262223 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -26.491 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -447.636976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.636976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636976 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.866 local terms energy: -177.920959 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -308.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.259705 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -73.387 Base-Backbone interact. energy: 0.858 local terms energy: -157.621235 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -214.444909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.444909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.444909 (E_RNA) where: Base-Base interactions energy: -80.134 where: short stacking energy: -70.934 Base-Backbone interact. energy: 2.921 local terms energy: -137.232311 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.329 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -199.739869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.739869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.739869 (E_RNA) where: Base-Base interactions energy: -66.365 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.740 local terms energy: -132.634767 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: 2.833 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -198.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.623480 (E_RNA) where: Base-Base interactions energy: -68.061 where: short stacking energy: -36.563 Base-Backbone interact. energy: -0.857 local terms energy: -129.705330 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: 3.553 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -741.881390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.881390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.881390 (E_RNA) where: Base-Base interactions energy: -499.450 where: short stacking energy: -217.690 Base-Backbone interact. energy: -0.096 local terms energy: -242.335204 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -61.449 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -681.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.264250 (E_RNA) where: Base-Base interactions energy: -451.058 where: short stacking energy: -189.141 Base-Backbone interact. energy: -1.651 local terms energy: -228.554875 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -694.366471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.366471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.366471 (E_RNA) where: Base-Base interactions energy: -478.461 where: short stacking energy: -200.282 Base-Backbone interact. energy: -1.027 local terms energy: -214.878610 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -67.649 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -541.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876395 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.816 local terms energy: -210.651120 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -442.198326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.198326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.198326 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -120.590 Base-Backbone interact. energy: -2.030 local terms energy: -182.542085 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -460.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.770823 (E_RNA) where: Base-Base interactions energy: -274.554 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.753 local terms energy: -185.463874 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -28.986 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -312.668702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668702 (E_RNA) where: Base-Base interactions energy: -149.746 where: short stacking energy: -77.980 Base-Backbone interact. energy: 0.048 local terms energy: -162.970718 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -11.963 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -215.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895883 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.183 local terms energy: -137.231985 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: 9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -210.215238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.215238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.215238 (E_RNA) where: Base-Base interactions energy: -74.844 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.753 local terms energy: -134.618501 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: 15.377 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -182.642389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.642389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642389 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -42.566 Base-Backbone interact. energy: 0.082 local terms energy: -118.823697 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 14.724 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -761.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.674375 (E_RNA) where: Base-Base interactions energy: -519.140 where: short stacking energy: -238.593 Base-Backbone interact. energy: 0.597 local terms energy: -243.131916 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -71.319 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -688.525299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.525299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.525299 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -200.733 Base-Backbone interact. energy: -0.277 local terms energy: -237.317017 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -62.220 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -722.915661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.915661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.915661 (E_RNA) where: Base-Base interactions energy: -486.971 where: short stacking energy: -212.502 Base-Backbone interact. energy: 0.265 local terms energy: -236.210016 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -557.343493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343493 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.305 local terms energy: -198.077734 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -45.677 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: 43 Temperature: 1.100000 Total energy: -408.534792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.534792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.534792 (E_RNA) where: Base-Base interactions energy: -245.457 where: short stacking energy: -97.020 Base-Backbone interact. energy: -1.896 local terms energy: -161.181759 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -439.469874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.469874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.469874 (E_RNA) where: Base-Base interactions energy: -263.467 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.365 local terms energy: -175.637495 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -34.007 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -286.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807588 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -100.788 Base-Backbone interact. energy: -2.378 local terms energy: -138.094257 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -11.354 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -220.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944421 (E_RNA) where: Base-Base interactions energy: -86.091 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.393 local terms energy: -134.460512 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -1.718 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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -205.569088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569088 (E_RNA) where: Base-Base interactions energy: -77.012 where: short stacking energy: -65.252 Base-Backbone interact. energy: 0.427 local terms energy: -128.984425 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -189.886227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.886227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.886227 (E_RNA) where: Base-Base interactions energy: -58.123 where: short stacking energy: -41.858 Base-Backbone interact. energy: 1.212 local terms energy: -132.975179 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: 13.111 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -759.272477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.272477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.272477 (E_RNA) where: Base-Base interactions energy: -512.624 where: short stacking energy: -215.997 Base-Backbone interact. energy: -0.238 local terms energy: -246.411353 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -687.868587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.868587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.868587 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -202.006 Base-Backbone interact. energy: 0.890 local terms energy: -242.826378 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -70.073 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -727.497933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.497933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.497933 (E_RNA) where: Base-Base interactions energy: -484.225 where: short stacking energy: -213.079 Base-Backbone interact. energy: -0.617 local terms energy: -242.656421 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -563.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304997 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -162.072 Base-Backbone interact. energy: 0.001 local terms energy: -201.773544 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -443.116282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.116282 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.625 local terms energy: -180.345210 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -474.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.699069 (E_RNA) where: Base-Base interactions energy: -299.124 where: short stacking energy: -122.749 Base-Backbone interact. energy: 1.596 local terms energy: -177.171069 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -305.482104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.482104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.482104 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.976 local terms energy: -164.261280 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -4.979 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -202.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901462 (E_RNA) where: Base-Base interactions energy: -72.513 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.334 local terms energy: -130.054389 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -217.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.302796 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -60.738 Base-Backbone interact. energy: -2.054 local terms energy: -139.606024 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -210.130629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.130629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.130629 (E_RNA) where: Base-Base interactions energy: -62.516 where: short stacking energy: -58.573 Base-Backbone interact. energy: 2.531 local terms energy: -150.145828 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -1.132 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: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -748.818940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.818940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.818940 (E_RNA) where: Base-Base interactions energy: -494.597 where: short stacking energy: -213.881 Base-Backbone interact. energy: -0.993 local terms energy: -253.228489 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -71.017 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -738.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.316466 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -217.173 Base-Backbone interact. energy: 0.485 local terms energy: -241.490885 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -70.813 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -659.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.954028 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -196.260 Base-Backbone interact. energy: -0.583 local terms energy: -233.592043 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -591.437936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437936 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -161.388 Base-Backbone interact. energy: -1.832 local terms energy: -224.520635 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -53.601 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -437.381037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.381037 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -117.257 Base-Backbone interact. energy: 0.513 local terms energy: -177.182620 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -471.152409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.152409 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.316 local terms energy: -189.382587 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -323.154064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.154064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.154064 (E_RNA) where: Base-Base interactions energy: -153.184 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.453 local terms energy: -169.517547 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -16.265 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -221.291408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.291408 (E_RNA) where: Base-Base interactions energy: -87.019 where: short stacking energy: -58.372 Base-Backbone interact. energy: -1.150 local terms energy: -133.122627 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -0.925 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -206.475305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.475305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.475305 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -64.789 Base-Backbone interact. energy: 3.384 local terms energy: -142.775469 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -3.253 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -184.640388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.640388 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -35.644 Base-Backbone interact. energy: 0.583 local terms energy: -133.280329 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -739.829935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.829935 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -221.719 Base-Backbone interact. energy: -0.753 local terms energy: -248.790675 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -69.143 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -738.940178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.940178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.940178 (E_RNA) where: Base-Base interactions energy: -499.048 where: short stacking energy: -213.513 Base-Backbone interact. energy: -0.443 local terms energy: -239.449391 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -658.512623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.512623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.512623 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -193.987 Base-Backbone interact. energy: -1.613 local terms energy: -234.468947 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -565.246597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.246597 (E_RNA) where: Base-Base interactions energy: -358.245 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.177 local terms energy: -207.179065 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -483.786957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.786957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.786957 (E_RNA) where: Base-Base interactions energy: -306.127 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.914 local terms energy: -176.745963 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -23.828 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -426.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.992277 (E_RNA) where: Base-Base interactions energy: -249.952 where: short stacking energy: -127.059 Base-Backbone interact. energy: -2.044 local terms energy: -174.995929 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -235.312114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.312114 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -75.917 Base-Backbone interact. energy: 1.315 local terms energy: -143.765495 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -274.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636779 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.827 local terms energy: -139.939138 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: 2.231 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -203.511002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.511002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.511002 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.457 local terms energy: -133.055801 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -200.002865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.002865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.002865 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.867 local terms energy: -134.061174 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: 0.023 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -753.306476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.306476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.306476 (E_RNA) where: Base-Base interactions energy: -503.515 where: short stacking energy: -211.401 Base-Backbone interact. energy: -2.135 local terms energy: -247.656691 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -71.508 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -728.973506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.973506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.973506 (E_RNA) where: Base-Base interactions energy: -486.648 where: short stacking energy: -207.736 Base-Backbone interact. energy: -0.180 local terms energy: -242.146027 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -664.789486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.789486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.789486 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -177.955 Base-Backbone interact. energy: -1.239 local terms energy: -223.197825 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -54.541 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -581.637462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637462 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.679 local terms energy: -211.758295 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -29.801 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -477.022941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.022941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022941 (E_RNA) where: Base-Base interactions energy: -287.005 where: short stacking energy: -135.421 Base-Backbone interact. energy: -1.039 local terms energy: -188.978519 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -408.859337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.859337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.859337 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -94.335 Base-Backbone interact. energy: -1.192 local terms energy: -169.038517 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -15.498 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -290.543427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.543427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.543427 (E_RNA) where: Base-Base interactions energy: -145.211 where: short stacking energy: -79.806 Base-Backbone interact. energy: 0.641 local terms energy: -145.973623 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -9.593 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -233.838874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838874 (E_RNA) where: Base-Base interactions energy: -96.311 where: short stacking energy: -49.001 Base-Backbone interact. energy: -1.943 local terms energy: -135.584071 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -283.889484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.889484 (E_RNA) where: Base-Base interactions energy: -136.607 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.516 local terms energy: -146.767277 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -181.129465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.129465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.129465 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.429 local terms energy: -125.818134 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: 11.972 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -756.661001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.661001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.661001 (E_RNA) where: Base-Base interactions energy: -505.869 where: short stacking energy: -220.238 Base-Backbone interact. energy: -1.067 local terms energy: -249.724678 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -722.108724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.108724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.108724 (E_RNA) where: Base-Base interactions energy: -496.487 where: short stacking energy: -211.652 Base-Backbone interact. energy: -0.816 local terms energy: -224.805453 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -60.312 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -664.809931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.809931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.809931 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -180.822 Base-Backbone interact. energy: -0.871 local terms energy: -211.823768 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -588.913999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913999 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -156.641 Base-Backbone interact. energy: -1.083 local terms energy: -210.156787 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -52.149 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -473.576347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576347 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.515 local terms energy: -163.252189 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -29.537 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -418.769542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.769542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.769542 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -115.440 Base-Backbone interact. energy: 0.381 local terms energy: -174.158081 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -14.614 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: 48 Temperature: 1.200000 Total energy: -285.292075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292075 (E_RNA) where: Base-Base interactions energy: -140.303 where: short stacking energy: -68.845 Base-Backbone interact. energy: 1.021 local terms energy: -146.009361 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: 5.070 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -231.789979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.789979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.789979 (E_RNA) where: Base-Base interactions energy: -95.220 where: short stacking energy: -55.956 Base-Backbone interact. energy: -4.333 local terms energy: -132.236952 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.743 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -258.482818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.482818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.482818 (E_RNA) where: Base-Base interactions energy: -120.387 where: short stacking energy: -63.075 Base-Backbone interact. energy: -1.075 local terms energy: -137.021301 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -205.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.661304 (E_RNA) where: Base-Base interactions energy: -76.964 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.454 local terms energy: -128.243078 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -754.539307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.539307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.539307 (E_RNA) where: Base-Base interactions energy: -503.619 where: short stacking energy: -221.041 Base-Backbone interact. energy: -0.168 local terms energy: -250.752414 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -73.331 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -731.689819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.689819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.689819 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -202.480 Base-Backbone interact. energy: -0.844 local terms energy: -240.296885 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -670.013867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.013867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.013867 (E_RNA) where: Base-Base interactions energy: -455.753 where: short stacking energy: -193.021 Base-Backbone interact. energy: -0.594 local terms energy: -213.667115 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -56.031 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -582.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337961 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.670 local terms energy: -213.332435 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -50.675 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -458.959774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.959774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.959774 (E_RNA) where: Base-Base interactions energy: -264.536 where: short stacking energy: -118.758 Base-Backbone interact. energy: -1.674 local terms energy: -192.749687 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -390.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749617 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.713 local terms energy: -162.221606 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -222.986459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.986459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.986459 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.975 local terms energy: -154.035429 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -3.393 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -278.205572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.205572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.205572 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.959 local terms energy: -136.814795 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -219.209449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.209449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.209449 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -51.647 Base-Backbone interact. energy: 1.505 local terms energy: -131.310404 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -1.388 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -173.016806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016806 (E_RNA) where: Base-Base interactions energy: -70.190 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.943 local terms energy: -101.882858 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: 11.394 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: 50 Temperature: 0.900000 Total energy: -762.236391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.236391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.236391 (E_RNA) where: Base-Base interactions energy: -499.175 where: short stacking energy: -217.689 Base-Backbone interact. energy: 0.195 local terms energy: -263.255585 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -719.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.409711 (E_RNA) where: Base-Base interactions energy: -484.158 where: short stacking energy: -200.490 Base-Backbone interact. energy: -0.839 local terms energy: -234.412854 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -66.033 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -670.413383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.413383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.413383 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -186.360 Base-Backbone interact. energy: -2.056 local terms energy: -216.432523 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -555.082157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082157 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.425 local terms energy: -208.476162 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -47.832 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -470.609266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.609266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.609266 (E_RNA) where: Base-Base interactions energy: -277.314 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.447 local terms energy: -192.848250 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -42.342 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -400.530875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.530875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.530875 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -125.010 Base-Backbone interact. energy: 0.579 local terms energy: -166.196968 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -300.002964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.002964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.002964 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -79.259 Base-Backbone interact. energy: 0.853 local terms energy: -145.057748 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -218.207701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.207701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.207701 (E_RNA) where: Base-Base interactions energy: -79.991 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.564 local terms energy: -137.653162 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -3.660 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -215.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888635 (E_RNA) where: Base-Base interactions energy: -89.576 where: short stacking energy: -55.592 Base-Backbone interact. energy: -1.430 local terms energy: -124.882018 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.609248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.609248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.609248 (E_RNA) where: Base-Base interactions energy: -64.556 where: short stacking energy: -59.061 Base-Backbone interact. energy: -0.344 local terms energy: -142.708880 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -5.140 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -770.516438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.516438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.516438 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -230.812 Base-Backbone interact. energy: -0.015 local terms energy: -254.864111 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -78.062 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: 51 Temperature: 0.950000 Total energy: -714.887964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.887964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.887964 (E_RNA) where: Base-Base interactions energy: -491.169 where: short stacking energy: -196.481 Base-Backbone interact. energy: -0.434 local terms energy: -223.285265 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -667.567716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.567716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.567716 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.786 local terms energy: -234.805579 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -590.760542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760542 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -169.799 Base-Backbone interact. energy: 0.724 local terms energy: -203.054066 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -52.074 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -475.223507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.223507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.223507 (E_RNA) where: Base-Base interactions energy: -302.493 where: short stacking energy: -122.719 Base-Backbone interact. energy: -2.528 local terms energy: -170.202876 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -392.229056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.229056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229056 (E_RNA) where: Base-Base interactions energy: -214.596 where: short stacking energy: -116.200 Base-Backbone interact. energy: 0.129 local terms energy: -177.762317 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -312.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.242212 (E_RNA) where: Base-Base interactions energy: -140.978 where: short stacking energy: -86.118 Base-Backbone interact. energy: -2.253 local terms energy: -169.010809 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -218.131412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131412 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -76.403 Base-Backbone interact. energy: 8.290 local terms energy: -131.345071 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: 0.540 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -209.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991860 (E_RNA) where: Base-Base interactions energy: -80.443 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.567 local terms energy: -128.981754 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: 7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -206.200611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.200611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200611 (E_RNA) where: Base-Base interactions energy: -102.390 where: short stacking energy: -58.528 Base-Backbone interact. energy: -1.062 local terms energy: -102.748848 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 8.439 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -770.964056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.964056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.964056 (E_RNA) where: Base-Base interactions energy: -519.885 where: short stacking energy: -207.776 Base-Backbone interact. energy: -1.895 local terms energy: -249.183626 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -732.675466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.675466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.675466 (E_RNA) where: Base-Base interactions energy: -502.280 where: short stacking energy: -215.093 Base-Backbone interact. energy: 0.068 local terms energy: -230.463848 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -64.250 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -630.471800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.471800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.471800 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -178.171 Base-Backbone interact. energy: -0.453 local terms energy: -217.077485 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -54.331 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -612.670341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.670341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670341 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -186.534 Base-Backbone interact. energy: -0.079 local terms energy: -221.345977 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -445.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.767091 (E_RNA) where: Base-Base interactions energy: -257.863 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.669 local terms energy: -187.234951 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -31.414 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -416.187775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.187775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.187775 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -118.978 Base-Backbone interact. energy: 5.995 local terms energy: -180.602980 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -31.009 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -288.071105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.071105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.071105 (E_RNA) where: Base-Base interactions energy: -137.278 where: short stacking energy: -74.368 Base-Backbone interact. energy: -3.227 local terms energy: -147.566544 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -220.954867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.954867 (E_RNA) where: Base-Base interactions energy: -89.721 where: short stacking energy: -57.388 Base-Backbone interact. energy: -1.289 local terms energy: -129.944235 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: 8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -223.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368107 (E_RNA) where: Base-Base interactions energy: -90.270 where: short stacking energy: -46.095 Base-Backbone interact. energy: 0.417 local terms energy: -133.514874 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -197.346641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.346641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.346641 (E_RNA) where: Base-Base interactions energy: -71.200 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.170 local terms energy: -125.977085 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: 3.348 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -759.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.673570 (E_RNA) where: Base-Base interactions energy: -511.604 where: short stacking energy: -227.818 Base-Backbone interact. energy: -1.031 local terms energy: -247.038960 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -77.457 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -730.550301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.550301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.550301 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -200.520 Base-Backbone interact. energy: -0.233 local terms energy: -228.413066 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -655.767574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.767574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767574 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -203.583 Base-Backbone interact. energy: 2.044 local terms energy: -227.803519 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -612.931447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.931447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931447 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -163.851 Base-Backbone interact. energy: -1.466 local terms energy: -223.984708 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -446.396344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.396344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396344 (E_RNA) where: Base-Base interactions energy: -275.506 where: short stacking energy: -116.210 Base-Backbone interact. energy: -2.233 local terms energy: -168.656645 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -21.592 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -461.437618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.437618 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.367 local terms energy: -169.587188 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -287.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.491558 (E_RNA) where: Base-Base interactions energy: -134.603 where: short stacking energy: -90.029 Base-Backbone interact. energy: -1.500 local terms energy: -151.387930 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -9.783 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -246.615980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.615980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.615980 (E_RNA) where: Base-Base interactions energy: -103.996 where: short stacking energy: -67.964 Base-Backbone interact. energy: 0.979 local terms energy: -143.598911 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -202.510375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.510375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510375 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -52.722 Base-Backbone interact. energy: -2.780 local terms energy: -132.312103 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -5.510 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -180.082655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.082655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.082655 (E_RNA) where: Base-Base interactions energy: -76.043 where: short stacking energy: -50.929 Base-Backbone interact. energy: 0.989 local terms energy: -105.028556 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: 11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -759.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.928934 (E_RNA) where: Base-Base interactions energy: -504.535 where: short stacking energy: -214.699 Base-Backbone interact. energy: -0.740 local terms energy: -254.654263 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -70.428 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -729.328011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.328011 (E_RNA) where: Base-Base interactions energy: -480.102 where: short stacking energy: -207.950 Base-Backbone interact. energy: -0.649 local terms energy: -248.576417 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -68.668 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -676.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.641220 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.336 local terms energy: -231.477726 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -567.705030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705030 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -162.952 Base-Backbone interact. energy: -1.302 local terms energy: -202.120670 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -40.372 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -494.712949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.712949 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -134.361 Base-Backbone interact. energy: 0.289 local terms energy: -194.490042 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -450.957020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.957020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957020 (E_RNA) where: Base-Base interactions energy: -277.995 where: short stacking energy: -111.515 Base-Backbone interact. energy: 0.698 local terms energy: -173.660428 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -310.462069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.462069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.462069 (E_RNA) where: Base-Base interactions energy: -165.694 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.874 local terms energy: -143.893456 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -244.167444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.167444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.167444 (E_RNA) where: Base-Base interactions energy: -117.516 where: short stacking energy: -86.567 Base-Backbone interact. energy: 2.116 local terms energy: -128.768044 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -221.264373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.264373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264373 (E_RNA) where: Base-Base interactions energy: -93.072 where: short stacking energy: -59.123 Base-Backbone interact. energy: 2.674 local terms energy: -130.866846 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.499 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -180.438982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.438982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.438982 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -37.786 Base-Backbone interact. energy: 2.766 local terms energy: -118.299521 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: 7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -760.922687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.922687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.922687 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -223.001 Base-Backbone interact. energy: -1.480 local terms energy: -248.298138 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -713.268002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.268002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.268002 (E_RNA) where: Base-Base interactions energy: -488.696 where: short stacking energy: -199.902 Base-Backbone interact. energy: 0.055 local terms energy: -224.627766 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -662.517517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.517517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.517517 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -191.540 Base-Backbone interact. energy: 0.840 local terms energy: -226.111795 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -59.338 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.938335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938335 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -171.443 Base-Backbone interact. energy: 0.135 local terms energy: -211.087872 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -58.283 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -479.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.252802 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -136.805 Base-Backbone interact. energy: 2.031 local terms energy: -184.170598 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -447.756168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.756168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.756168 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -118.027 Base-Backbone interact. energy: 1.642 local terms energy: -171.567612 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -20.281 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: 55 Temperature: 1.200000 Total energy: -300.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.403651 (E_RNA) where: Base-Base interactions energy: -148.842 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.152 local terms energy: -151.409116 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -10.153 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -229.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.318136 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -54.338 Base-Backbone interact. energy: 0.982 local terms energy: -139.309707 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -202.036446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.036446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.036446 (E_RNA) where: Base-Base interactions energy: -76.538 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.588 local terms energy: -124.910705 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -196.593236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.593236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.593236 (E_RNA) where: Base-Base interactions energy: -79.894 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.911 local terms energy: -115.787354 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: 7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -750.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.146725 (E_RNA) where: Base-Base interactions energy: -499.931 where: short stacking energy: -211.239 Base-Backbone interact. energy: -1.250 local terms energy: -248.966116 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -734.064293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.064293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.064293 (E_RNA) where: Base-Base interactions energy: -485.840 where: short stacking energy: -219.962 Base-Backbone interact. energy: -0.396 local terms energy: -247.828704 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -68.027 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -689.470370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.470370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.470370 (E_RNA) where: Base-Base interactions energy: -459.181 where: short stacking energy: -191.107 Base-Backbone interact. energy: 1.097 local terms energy: -231.386173 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -55.002 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -567.509869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509869 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.762 local terms energy: -211.836557 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -440.375467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.375467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375467 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -108.769 Base-Backbone interact. energy: -1.926 local terms energy: -162.121508 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -453.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.817513 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -118.254 Base-Backbone interact. energy: -1.077 local terms energy: -183.376546 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -20.615 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -292.505971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505971 (E_RNA) where: Base-Base interactions energy: -148.606 where: short stacking energy: -78.428 Base-Backbone interact. energy: 0.793 local terms energy: -144.692557 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -215.382255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.382255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.382255 (E_RNA) where: Base-Base interactions energy: -81.657 where: short stacking energy: -57.964 Base-Backbone interact. energy: 2.797 local terms energy: -136.522318 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -203.555073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555073 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -56.577 Base-Backbone interact. energy: -1.875 local terms energy: -136.432327 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -2.885 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -179.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700817 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -53.311 Base-Backbone interact. energy: 5.459 local terms energy: -124.783674 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -742.148465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.148465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.148465 (E_RNA) where: Base-Base interactions energy: -505.906 where: short stacking energy: -207.569 Base-Backbone interact. energy: -0.464 local terms energy: -235.777740 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -69.885 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -714.945290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.945290 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -191.783 Base-Backbone interact. energy: -0.935 local terms energy: -249.870693 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -37.036 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -656.810377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.810377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.810377 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -185.269 Base-Backbone interact. energy: -0.233 local terms energy: -231.758485 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -485.359125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359125 (E_RNA) where: Base-Base interactions energy: -301.176 where: short stacking energy: -130.206 Base-Backbone interact. energy: -1.350 local terms energy: -182.832468 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -28.336 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -542.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203373 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.491 local terms energy: -185.417861 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -444.198433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.198433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.198433 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -118.414 Base-Backbone interact. energy: -1.189 local terms energy: -136.582989 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -297.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.417860 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -73.026 Base-Backbone interact. energy: -1.116 local terms energy: -155.223234 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -5.369 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -237.239974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.239974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.239974 (E_RNA) where: Base-Base interactions energy: -96.420 where: short stacking energy: -58.732 Base-Backbone interact. energy: 1.556 local terms energy: -142.375161 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -22.012 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -206.699268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.699268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.699268 (E_RNA) where: Base-Base interactions energy: -79.585 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.219 local terms energy: -126.895024 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 17.454 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -188.506438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.506438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506438 (E_RNA) where: Base-Base interactions energy: -70.417 where: short stacking energy: -45.349 Base-Backbone interact. energy: 0.253 local terms energy: -118.343167 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: 14.088 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -744.751378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.751378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.751378 (E_RNA) where: Base-Base interactions energy: -504.889 where: short stacking energy: -211.875 Base-Backbone interact. energy: -0.520 local terms energy: -239.342565 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -701.755132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.755132 (E_RNA) where: Base-Base interactions energy: -462.800 where: short stacking energy: -189.278 Base-Backbone interact. energy: -1.671 local terms energy: -237.283767 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -661.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.435049 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -178.453 Base-Backbone interact. energy: -2.016 local terms energy: -234.466167 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -488.416238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.416238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.416238 (E_RNA) where: Base-Base interactions energy: -289.375 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.048 local terms energy: -198.993390 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -40.876 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -514.158837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.158837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158837 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.961 local terms energy: -192.124878 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -413.560216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.560216 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -119.109 Base-Backbone interact. energy: -1.165 local terms energy: -168.720240 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -328.735224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.735224 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.697 local terms energy: -146.760247 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -14.977 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -211.887926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.887926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.887926 (E_RNA) where: Base-Base interactions energy: -81.559 where: short stacking energy: -64.497 Base-Backbone interact. energy: 1.621 local terms energy: -131.950606 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: 7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -233.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.029078 (E_RNA) where: Base-Base interactions energy: -104.998 where: short stacking energy: -65.918 Base-Backbone interact. energy: 0.602 local terms energy: -128.632712 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -7.989 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -203.535753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535753 (E_RNA) where: Base-Base interactions energy: -59.345 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.465 local terms energy: -143.725494 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -755.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.552637 (E_RNA) where: Base-Base interactions energy: -500.463 where: short stacking energy: -212.977 Base-Backbone interact. energy: -2.349 local terms energy: -252.740382 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -70.432 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -729.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.921250 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -207.512 Base-Backbone interact. energy: 0.253 local terms energy: -248.994168 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -68.120 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -665.377465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.377465 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -183.442 Base-Backbone interact. energy: -0.604 local terms energy: -217.924331 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -54.280 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -525.514977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514977 (E_RNA) where: Base-Base interactions energy: -321.023 where: short stacking energy: -131.625 Base-Backbone interact. energy: -1.313 local terms energy: -203.179455 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -467.476587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476587 (E_RNA) where: Base-Base interactions energy: -283.743 where: short stacking energy: -136.249 Base-Backbone interact. energy: -2.453 local terms energy: -181.280887 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -36.659 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -411.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.597293 (E_RNA) where: Base-Base interactions energy: -244.762 where: short stacking energy: -124.332 Base-Backbone interact. energy: -2.721 local terms energy: -164.114586 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -28.085 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -347.944879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.944879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.944879 (E_RNA) where: Base-Base interactions energy: -186.800 where: short stacking energy: -100.755 Base-Backbone interact. energy: -1.017 local terms energy: -160.127380 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -217.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.593639 (E_RNA) where: Base-Base interactions energy: -93.181 where: short stacking energy: -65.272 Base-Backbone interact. energy: 1.298 local terms energy: -125.710320 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -192.262816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.262816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.262816 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -53.612 Base-Backbone interact. energy: -1.531 local terms energy: -115.678802 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 10.204 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -191.065323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065323 (E_RNA) where: Base-Base interactions energy: -74.129 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.257 local terms energy: -116.679770 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -756.903900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.903900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.903900 (E_RNA) where: Base-Base interactions energy: -510.591 where: short stacking energy: -210.827 Base-Backbone interact. energy: -0.855 local terms energy: -245.457372 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -74.587 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -721.490909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.490909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.490909 (E_RNA) where: Base-Base interactions energy: -485.748 where: short stacking energy: -209.776 Base-Backbone interact. energy: 0.322 local terms energy: -236.064611 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -658.670941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.670941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.670941 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -189.243 Base-Backbone interact. energy: -1.954 local terms energy: -220.235627 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -57.224 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -534.187671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.187671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187671 (E_RNA) where: Base-Base interactions energy: -325.653 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.710 local terms energy: -207.824070 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -513.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305502 (E_RNA) where: Base-Base interactions energy: -330.214 where: short stacking energy: -142.763 Base-Backbone interact. energy: 0.477 local terms energy: -183.569090 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -24.280 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -395.635467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635467 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -135.191 Base-Backbone interact. energy: 2.816 local terms energy: -170.993197 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -329.553822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.553822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.553822 (E_RNA) where: Base-Base interactions energy: -176.139 where: short stacking energy: -88.314 Base-Backbone interact. energy: 1.187 local terms energy: -154.601568 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.897 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -215.840744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840744 (E_RNA) where: Base-Base interactions energy: -75.500 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.534 local terms energy: -139.806495 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -8.385 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -218.757580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757580 (E_RNA) where: Base-Base interactions energy: -77.947 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.013 local terms energy: -140.797675 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -3.996 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -185.800796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800796 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -59.427 Base-Backbone interact. energy: -1.273 local terms energy: -114.736908 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: 12.098 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -748.680523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.680523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.680523 (E_RNA) where: Base-Base interactions energy: -501.550 where: short stacking energy: -208.107 Base-Backbone interact. energy: -0.819 local terms energy: -246.310639 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -702.714953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.714953 (E_RNA) where: Base-Base interactions energy: -467.896 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.796 local terms energy: -234.023138 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -679.275591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.275591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.275591 (E_RNA) where: Base-Base interactions energy: -461.637 where: short stacking energy: -203.825 Base-Backbone interact. energy: 1.540 local terms energy: -219.179374 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -55.681 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -553.542770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.542770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542770 (E_RNA) where: Base-Base interactions energy: -351.540 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.912 local terms energy: -201.090114 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.082 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -501.379260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379260 (E_RNA) where: Base-Base interactions energy: -304.699 where: short stacking energy: -132.853 Base-Backbone interact. energy: -1.183 local terms energy: -195.496409 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -472.238306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238306 (E_RNA) where: Base-Base interactions energy: -282.524 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.846 local terms energy: -188.868164 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -34.774 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -335.862873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.862873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.862873 (E_RNA) where: Base-Base interactions energy: -187.110 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.190 local terms energy: -148.563326 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -5.966 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -201.768444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.768444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.768444 (E_RNA) where: Base-Base interactions energy: -75.044 where: short stacking energy: -60.416 Base-Backbone interact. energy: 1.348 local terms energy: -128.072353 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -17.826 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -218.712583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.712583 (E_RNA) where: Base-Base interactions energy: -82.361 where: short stacking energy: -56.755 Base-Backbone interact. energy: -2.867 local terms energy: -133.484480 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: 2.715 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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -195.599576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.599576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.599576 (E_RNA) where: Base-Base interactions energy: -65.402 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.860 local terms energy: -129.337443 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -7.414 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -767.948947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.948947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.948947 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -215.792 Base-Backbone interact. energy: -0.608 local terms energy: -259.963642 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -75.138 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -719.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.744902 (E_RNA) where: Base-Base interactions energy: -476.849 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.586 local terms energy: -242.310065 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -685.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.970074 (E_RNA) where: Base-Base interactions energy: -451.540 where: short stacking energy: -206.665 Base-Backbone interact. energy: -1.713 local terms energy: -232.716413 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -70.049 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -548.040129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040129 (E_RNA) where: Base-Base interactions energy: -346.850 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.648 local terms energy: -200.542572 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -47.247 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -472.763878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763878 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -127.155 Base-Backbone interact. energy: -1.036 local terms energy: -171.043378 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -29.668 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: 62 Temperature: 1.150000 Total energy: -414.221771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.221771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.221771 (E_RNA) where: Base-Base interactions energy: -241.194 where: short stacking energy: -105.885 Base-Backbone interact. energy: -1.569 local terms energy: -171.458485 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -11.797 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -299.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882007 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -87.779 Base-Backbone interact. energy: 1.819 local terms energy: -151.543682 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -213.217249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.217249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.217249 (E_RNA) where: Base-Base interactions energy: -80.659 where: short stacking energy: -67.472 Base-Backbone interact. energy: 0.959 local terms energy: -133.517345 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -219.626519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.626519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.626519 (E_RNA) where: Base-Base interactions energy: -90.714 where: short stacking energy: -60.668 Base-Backbone interact. energy: 1.184 local terms energy: -130.097135 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: 7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -203.611744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.611744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.611744 (E_RNA) where: Base-Base interactions energy: -74.439 where: short stacking energy: -38.859 Base-Backbone interact. energy: 1.036 local terms energy: -130.208672 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: 14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -777.214376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.214376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.214376 (E_RNA) where: Base-Base interactions energy: -516.591 where: short stacking energy: -218.987 Base-Backbone interact. energy: -0.737 local terms energy: -259.886892 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -37.601 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -711.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.880503 (E_RNA) where: Base-Base interactions energy: -468.187 where: short stacking energy: -203.885 Base-Backbone interact. energy: -0.001 local terms energy: -243.692534 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -661.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.739091 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -184.870 Base-Backbone interact. energy: -1.202 local terms energy: -221.882327 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -548.923354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923354 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.065 local terms energy: -204.069987 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -21.294 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -500.595675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.595675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.595675 (E_RNA) where: Base-Base interactions energy: -321.259 where: short stacking energy: -151.556 Base-Backbone interact. energy: -1.005 local terms energy: -178.331659 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -39.857 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -459.279781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279781 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -117.379 Base-Backbone interact. energy: 4.129 local terms energy: -201.585271 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -299.859638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.859638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.859638 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -95.854 Base-Backbone interact. energy: -1.367 local terms energy: -152.174684 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -15.170 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: 63 Temperature: 1.250000 Total energy: -293.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.832553 (E_RNA) where: Base-Base interactions energy: -135.481 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.539 local terms energy: -157.811952 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -220.176724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.176724 (E_RNA) where: Base-Base interactions energy: -89.341 where: short stacking energy: -37.674 Base-Backbone interact. energy: 2.029 local terms energy: -132.864396 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 2.430 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -186.586385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.586385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.586385 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -50.672 Base-Backbone interact. energy: -0.603 local terms energy: -132.261147 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 0.820 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -764.523066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.523066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.523066 (E_RNA) where: Base-Base interactions energy: -510.359 where: short stacking energy: -225.513 Base-Backbone interact. energy: -0.588 local terms energy: -253.575983 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -708.275053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.275053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.275053 (E_RNA) where: Base-Base interactions energy: -474.486 where: short stacking energy: -201.547 Base-Backbone interact. energy: 1.764 local terms energy: -235.552988 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -652.820483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.820483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.820483 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.372 local terms energy: -228.584975 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -52.331 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -536.034143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.034143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.034143 (E_RNA) where: Base-Base interactions energy: -325.613 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.099 local terms energy: -210.322117 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -437.181009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.181009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.181009 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -120.367 Base-Backbone interact. energy: 2.190 local terms energy: -179.280630 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -441.569909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.569909 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -124.196 Base-Backbone interact. energy: 0.065 local terms energy: -182.733202 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -27.002 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -319.091613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.091613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.091613 (E_RNA) where: Base-Base interactions energy: -170.655 where: short stacking energy: -94.819 Base-Backbone interact. energy: 0.490 local terms energy: -148.925887 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -288.255350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255350 (E_RNA) where: Base-Base interactions energy: -127.821 where: short stacking energy: -87.541 Base-Backbone interact. energy: 0.333 local terms energy: -160.766993 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -7.516 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: 64 Temperature: 1.300000 Total energy: -207.993864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.993864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.993864 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -47.950 Base-Backbone interact. energy: 1.429 local terms energy: -110.957962 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: 12.541 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: 64 Temperature: 1.350000 Total energy: -182.751759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.751759 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -49.568 Base-Backbone interact. energy: -1.276 local terms energy: -127.300447 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -753.309410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.309410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.309410 (E_RNA) where: Base-Base interactions energy: -503.255 where: short stacking energy: -207.830 Base-Backbone interact. energy: -0.670 local terms energy: -249.384161 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -39.354 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -700.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.959764 (E_RNA) where: Base-Base interactions energy: -456.196 where: short stacking energy: -208.057 Base-Backbone interact. energy: -0.527 local terms energy: -244.237562 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -653.892590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.892590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.892590 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -177.393 Base-Backbone interact. energy: -2.014 local terms energy: -229.693355 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -530.528506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528506 (E_RNA) where: Base-Base interactions energy: -326.689 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.575 local terms energy: -203.265010 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -42.441 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -452.084901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.084901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.084901 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.788 local terms energy: -179.377129 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -25.453 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -448.874118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.874118 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -131.368 Base-Backbone interact. energy: 0.647 local terms energy: -193.050833 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -296.785063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.785063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.785063 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -87.326 Base-Backbone interact. energy: 0.450 local terms energy: -147.513540 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -216.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128210 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -56.163 Base-Backbone interact. energy: 1.071 local terms energy: -140.348462 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: 1.304 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -277.278171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.278171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278171 (E_RNA) where: Base-Base interactions energy: -145.048 where: short stacking energy: -79.499 Base-Backbone interact. energy: 0.691 local terms energy: -132.920712 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -8.000 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: 65 Temperature: 1.350000 Total energy: -186.525420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.525420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.525420 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.512 local terms energy: -138.596261 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: 4.050 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -761.265362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.265362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.265362 (E_RNA) where: Base-Base interactions energy: -506.513 where: short stacking energy: -220.072 Base-Backbone interact. energy: -0.113 local terms energy: -254.639233 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -74.350 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: 66 Temperature: 0.950000 Total energy: -724.077566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.077566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.077566 (E_RNA) where: Base-Base interactions energy: -485.539 where: short stacking energy: -199.928 Base-Backbone interact. energy: -1.879 local terms energy: -236.660427 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -657.499976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.499976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.499976 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -188.080 Base-Backbone interact. energy: 0.367 local terms energy: -219.841814 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -549.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940482 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -155.379 Base-Backbone interact. energy: -1.940 local terms energy: -200.588368 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.434 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -449.931584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.931584 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -119.479 Base-Backbone interact. energy: 1.156 local terms energy: -177.851760 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -459.476280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.476280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476280 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -134.464 Base-Backbone interact. energy: -1.451 local terms energy: -183.235494 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -257.492553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492553 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -62.124 Base-Backbone interact. energy: -1.454 local terms energy: -142.516518 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: 0.116 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -218.634867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.634867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.634867 (E_RNA) where: Base-Base interactions energy: -80.995 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.542 local terms energy: -137.098527 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -200.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.644157 (E_RNA) where: Base-Base interactions energy: -79.902 where: short stacking energy: -55.351 Base-Backbone interact. energy: 3.526 local terms energy: -124.268105 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 4.448 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -212.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.454566 (E_RNA) where: Base-Base interactions energy: -77.916 where: short stacking energy: -45.017 Base-Backbone interact. energy: -1.599 local terms energy: -132.940079 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: 9.829 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -760.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.889800 (E_RNA) where: Base-Base interactions energy: -502.385 where: short stacking energy: -220.646 Base-Backbone interact. energy: -0.648 local terms energy: -257.857658 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -76.868 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -707.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.839464 (E_RNA) where: Base-Base interactions energy: -469.796 where: short stacking energy: -206.634 Base-Backbone interact. energy: -1.224 local terms energy: -236.819547 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -655.060877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.060877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.060877 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -190.533 Base-Backbone interact. energy: -0.061 local terms energy: -228.866248 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -49.671 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: 67 Temperature: 1.050000 Total energy: -537.095211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.095211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.095211 (E_RNA) where: Base-Base interactions energy: -318.346 where: short stacking energy: -142.131 Base-Backbone interact. energy: 0.567 local terms energy: -219.315904 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.789 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -460.413005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.413005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.413005 (E_RNA) where: Base-Base interactions energy: -263.565 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.244 local terms energy: -196.604674 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -33.661 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: 67 Temperature: 1.150000 Total energy: -465.640230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.640230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.640230 (E_RNA) where: Base-Base interactions energy: -286.836 where: short stacking energy: -136.409 Base-Backbone interact. energy: 0.476 local terms energy: -179.280489 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -32.872 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -263.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.482090 (E_RNA) where: Base-Base interactions energy: -104.076 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.802 local terms energy: -158.604165 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -17.369 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -229.904244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.904244 (E_RNA) where: Base-Base interactions energy: -106.548 where: short stacking energy: -53.372 Base-Backbone interact. energy: -2.197 local terms energy: -121.158884 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: 16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -211.087998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.087998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.087998 (E_RNA) where: Base-Base interactions energy: -71.502 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.605 local terms energy: -138.980661 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: 4.975 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -187.746267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.746267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.746267 (E_RNA) where: Base-Base interactions energy: -63.736 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.742 local terms energy: -123.268213 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -746.004953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.004953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.004953 (E_RNA) where: Base-Base interactions energy: -493.539 where: short stacking energy: -211.255 Base-Backbone interact. energy: -1.252 local terms energy: -251.213764 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -76.285 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: 68 Temperature: 0.950000 Total energy: -711.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.595023 (E_RNA) where: Base-Base interactions energy: -478.853 where: short stacking energy: -213.054 Base-Backbone interact. energy: -0.379 local terms energy: -232.363156 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -63.616 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -648.906579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.906579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.906579 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -193.086 Base-Backbone interact. energy: -1.483 local terms energy: -205.369666 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -547.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656089 (E_RNA) where: Base-Base interactions energy: -347.404 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.606 local terms energy: -199.645608 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -43.503 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -474.038442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.038442 (E_RNA) where: Base-Base interactions energy: -278.968 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.775 local terms energy: -195.845206 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -32.185 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -406.908389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.908389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.908389 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -122.389 Base-Backbone interact. energy: 1.639 local terms energy: -174.763426 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -309.096058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.096058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.096058 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.587 local terms energy: -150.704557 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -9.962 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -229.266905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266905 (E_RNA) where: Base-Base interactions energy: -96.042 where: short stacking energy: -51.856 Base-Backbone interact. energy: -3.055 local terms energy: -130.169898 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -0.896 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -198.615257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.615257 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.687 local terms energy: -114.223244 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 1.509 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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -215.084817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.084817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.084817 (E_RNA) where: Base-Base interactions energy: -72.072 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.947 local terms energy: -142.066249 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -753.762189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.762189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.762189 (E_RNA) where: Base-Base interactions energy: -515.824 where: short stacking energy: -225.061 Base-Backbone interact. energy: 1.439 local terms energy: -239.377573 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -74.082 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -674.675599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675599 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -198.213 Base-Backbone interact. energy: -2.080 local terms energy: -230.369129 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -693.523874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.523874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.523874 (E_RNA) where: Base-Base interactions energy: -457.723 where: short stacking energy: -205.240 Base-Backbone interact. energy: -0.894 local terms energy: -234.906489 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -61.913 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -504.429209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.429209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429209 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -166.261 Base-Backbone interact. energy: -1.071 local terms energy: -184.482672 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.963 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -560.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394968 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -163.060 Base-Backbone interact. energy: -1.432 local terms energy: -213.282008 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -47.830 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -376.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.813344 (E_RNA) where: Base-Base interactions energy: -220.965 where: short stacking energy: -108.258 Base-Backbone interact. energy: -1.797 local terms energy: -154.051018 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -329.364570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364570 (E_RNA) where: Base-Base interactions energy: -156.025 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.441 local terms energy: -172.898110 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -216.894327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894327 (E_RNA) where: Base-Base interactions energy: -74.756 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.131 local terms energy: -142.008052 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -204.128323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.128323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.128323 (E_RNA) where: Base-Base interactions energy: -72.841 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.587 local terms energy: -130.700503 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: 12.713 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -198.851122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.851122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.851122 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -63.449 Base-Backbone interact. energy: -1.183 local terms energy: -107.787143 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: 8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -760.326393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.326393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.326393 (E_RNA) where: Base-Base interactions energy: -504.267 where: short stacking energy: -221.621 Base-Backbone interact. energy: -1.324 local terms energy: -254.736078 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -76.949 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -646.150030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.150030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.150030 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -178.720 Base-Backbone interact. energy: -0.410 local terms energy: -217.245097 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -679.763638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.763638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.763638 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -188.353 Base-Backbone interact. energy: -0.578 local terms energy: -234.318937 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -19.727 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -512.649863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649863 (E_RNA) where: Base-Base interactions energy: -300.544 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.285 local terms energy: -211.821149 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.022 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -435.783666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.783666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783666 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -134.322 Base-Backbone interact. energy: 0.110 local terms energy: -178.751926 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -475.764643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.764643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764643 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.717 local terms energy: -180.444304 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -317.046451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.046451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.046451 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -81.297 Base-Backbone interact. energy: 0.202 local terms energy: -163.978071 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -215.984340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984340 (E_RNA) where: Base-Base interactions energy: -61.209 where: short stacking energy: -53.189 Base-Backbone interact. energy: -0.578 local terms energy: -154.197481 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -204.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.328092 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.086 local terms energy: -142.812414 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: 3.494 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -196.635907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.635907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.635907 (E_RNA) where: Base-Base interactions energy: -72.105 where: short stacking energy: -60.469 Base-Backbone interact. energy: 2.819 local terms energy: -127.349632 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -21.511 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -758.393793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.393793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.393793 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -219.134 Base-Backbone interact. energy: -1.785 local terms energy: -263.677519 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -76.372 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -722.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.100827 (E_RNA) where: Base-Base interactions energy: -473.378 where: short stacking energy: -200.861 Base-Backbone interact. energy: -0.255 local terms energy: -248.467629 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -37.256 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -650.775131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.775131 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -181.284 Base-Backbone interact. energy: -0.603 local terms energy: -238.075420 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -443.923266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.923266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.923266 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -125.146 Base-Backbone interact. energy: 0.120 local terms energy: -196.724937 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -24.938 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -484.865024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.865024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.865024 (E_RNA) where: Base-Base interactions energy: -281.508 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.699 local terms energy: -202.658142 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -490.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.097767 (E_RNA) where: Base-Base interactions energy: -303.862 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.775 local terms energy: -185.460586 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -26.403 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -331.354946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.354946 (E_RNA) where: Base-Base interactions energy: -173.418 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.842 local terms energy: -157.094671 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -25.557 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -253.300329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.300329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.300329 (E_RNA) where: Base-Base interactions energy: -105.498 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.682 local terms energy: -147.120230 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -210.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268234 (E_RNA) where: Base-Base interactions energy: -66.185 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.038 local terms energy: -144.045481 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: 8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -197.876689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.876689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.876689 (E_RNA) where: Base-Base interactions energy: -78.719 where: short stacking energy: -57.579 Base-Backbone interact. energy: 0.197 local terms energy: -119.355121 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -754.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903982 (E_RNA) where: Base-Base interactions energy: -502.398 where: short stacking energy: -221.621 Base-Backbone interact. energy: -1.906 local terms energy: -250.600525 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -78.015 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -693.518049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.518049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.518049 (E_RNA) where: Base-Base interactions energy: -474.340 where: short stacking energy: -205.672 Base-Backbone interact. energy: -0.411 local terms energy: -218.767017 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -647.815441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.815441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.815441 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.382 local terms energy: -206.985161 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -49.399 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -528.088809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088809 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -153.173 Base-Backbone interact. energy: 2.275 local terms energy: -189.109859 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -42.186 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: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.443485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443485 (E_RNA) where: Base-Base interactions energy: -329.567 where: short stacking energy: -160.148 Base-Backbone interact. energy: 0.791 local terms energy: -198.667314 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -472.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055596 (E_RNA) where: Base-Base interactions energy: -279.920 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.743 local terms energy: -191.392086 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -299.083356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083356 (E_RNA) where: Base-Base interactions energy: -130.127 where: short stacking energy: -82.895 Base-Backbone interact. energy: -1.106 local terms energy: -167.850412 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -17.426 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -329.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.511296 (E_RNA) where: Base-Base interactions energy: -188.501 where: short stacking energy: -97.808 Base-Backbone interact. energy: -2.193 local terms energy: -138.816425 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.861 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -206.622769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.622769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.622769 (E_RNA) where: Base-Base interactions energy: -77.729 where: short stacking energy: -57.740 Base-Backbone interact. energy: -2.077 local terms energy: -126.816779 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.165 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -193.716627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.716627 (E_RNA) where: Base-Base interactions energy: -76.896 where: short stacking energy: -49.538 Base-Backbone interact. energy: 1.270 local terms energy: -118.091061 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: 6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -768.692524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.692524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.692524 (E_RNA) where: Base-Base interactions energy: -507.549 where: short stacking energy: -226.327 Base-Backbone interact. energy: -1.215 local terms energy: -259.928553 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -77.906 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -707.596507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.596507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.596507 (E_RNA) where: Base-Base interactions energy: -477.418 where: short stacking energy: -192.002 Base-Backbone interact. energy: -1.946 local terms energy: -228.232485 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -639.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.059277 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -178.764 Base-Backbone interact. energy: -0.573 local terms energy: -210.759148 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -26.479 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -536.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245820 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.364 local terms energy: -210.376036 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -42.456 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.281294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281294 (E_RNA) where: Base-Base interactions energy: -343.883 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.994 local terms energy: -184.403757 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -33.760 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -448.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.523726 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -118.845 Base-Backbone interact. energy: 2.084 local terms energy: -180.644622 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -292.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.750039 (E_RNA) where: Base-Base interactions energy: -132.177 where: short stacking energy: -84.313 Base-Backbone interact. energy: 2.331 local terms energy: -162.904246 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -318.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.101035 (E_RNA) where: Base-Base interactions energy: -173.107 where: short stacking energy: -86.574 Base-Backbone interact. energy: 1.024 local terms energy: -146.018881 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -14.744 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -211.640584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.640584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.640584 (E_RNA) where: Base-Base interactions energy: -84.991 where: short stacking energy: -62.156 Base-Backbone interact. energy: -2.043 local terms energy: -124.607042 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -11.769 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -205.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.697629 (E_RNA) where: Base-Base interactions energy: -76.428 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.907 local terms energy: -128.362637 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: 5.490 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -768.817830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817830 (E_RNA) where: Base-Base interactions energy: -511.966 where: short stacking energy: -230.163 Base-Backbone interact. energy: -1.046 local terms energy: -255.805185 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -724.662536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.662536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.662536 (E_RNA) where: Base-Base interactions energy: -484.295 where: short stacking energy: -194.551 Base-Backbone interact. energy: 2.415 local terms energy: -242.782316 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -67.348 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -647.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.215492 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -179.329 Base-Backbone interact. energy: -0.898 local terms energy: -219.781002 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.619680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619680 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.479 local terms energy: -197.605167 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -47.479 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -538.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334015 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.023 local terms energy: -181.182804 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -452.916191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.916191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.916191 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -105.795 Base-Backbone interact. energy: 0.467 local terms energy: -191.947538 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -25.199 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -354.696957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.696957 (E_RNA) where: Base-Base interactions energy: -197.958 where: short stacking energy: -107.702 Base-Backbone interact. energy: 1.307 local terms energy: -158.045789 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -22.975 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: 74 Temperature: 1.250000 Total energy: -223.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.476605 (E_RNA) where: Base-Base interactions energy: -104.398 where: short stacking energy: -54.772 Base-Backbone interact. energy: 0.306 local terms energy: -119.384356 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 6.295 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -214.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.005136 (E_RNA) where: Base-Base interactions energy: -77.981 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.495 local terms energy: -135.529509 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -187.701148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.701148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.701148 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -55.324 Base-Backbone interact. energy: -1.202 local terms energy: -120.441776 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -5.651 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -759.812697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.812697 (E_RNA) where: Base-Base interactions energy: -504.147 where: short stacking energy: -218.961 Base-Backbone interact. energy: -0.089 local terms energy: -255.576961 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -74.843 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -731.324959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.324959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.324959 (E_RNA) where: Base-Base interactions energy: -483.551 where: short stacking energy: -219.433 Base-Backbone interact. energy: -0.406 local terms energy: -247.368755 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -70.604 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -656.275255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.275255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.275255 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -183.979 Base-Backbone interact. energy: -1.179 local terms energy: -223.158998 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -557.049012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049012 (E_RNA) where: Base-Base interactions energy: -343.044 where: short stacking energy: -150.767 Base-Backbone interact. energy: -2.551 local terms energy: -211.453350 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -44.612 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: 75 Temperature: 1.100000 Total energy: -533.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821488 (E_RNA) where: Base-Base interactions energy: -323.459 where: short stacking energy: -165.696 Base-Backbone interact. energy: -1.518 local terms energy: -208.844732 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.511 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -393.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156028 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.843 local terms energy: -149.577008 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -19.933 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -346.253642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.253642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.253642 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.149 local terms energy: -141.148700 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -8.935 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -264.998534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.998534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.998534 (E_RNA) where: Base-Base interactions energy: -120.058 where: short stacking energy: -72.679 Base-Backbone interact. energy: -1.037 local terms energy: -143.903653 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -22.546 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -214.223220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.223220 (E_RNA) where: Base-Base interactions energy: -89.684 where: short stacking energy: -69.809 Base-Backbone interact. energy: 1.019 local terms energy: -125.558224 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -187.264775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.264775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.264775 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -56.658 Base-Backbone interact. energy: 1.317 local terms energy: -119.245465 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: 9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -779.232184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.232184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.232184 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -237.565 Base-Backbone interact. energy: -1.678 local terms energy: -247.229466 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -725.062364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.062364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.062364 (E_RNA) where: Base-Base interactions energy: -492.948 where: short stacking energy: -216.730 Base-Backbone interact. energy: -1.333 local terms energy: -230.781758 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -69.166 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -644.629313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.629313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.629313 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -175.651 Base-Backbone interact. energy: -1.319 local terms energy: -214.602878 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912660 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -172.172 Base-Backbone interact. energy: -1.333 local terms energy: -198.016678 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -489.898481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.898481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898481 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -125.482 Base-Backbone interact. energy: -1.342 local terms energy: -193.615638 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -26.507 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -410.517530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.517530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.517530 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.136 local terms energy: -163.057589 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.916 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -375.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.103733 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -104.354 Base-Backbone interact. energy: 1.615 local terms energy: -170.660462 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -268.001802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.001802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.001802 (E_RNA) where: Base-Base interactions energy: -122.177 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.905 local terms energy: -144.919583 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -206.183240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.183240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.183240 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.582 local terms energy: -135.197622 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -7.296 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -198.377533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.377533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.377533 (E_RNA) where: Base-Base interactions energy: -55.643 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.379 local terms energy: -142.354747 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -4.114 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -774.534018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.534018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.534018 (E_RNA) where: Base-Base interactions energy: -509.460 where: short stacking energy: -243.168 Base-Backbone interact. energy: -0.207 local terms energy: -264.866849 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -715.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.873399 (E_RNA) where: Base-Base interactions energy: -473.334 where: short stacking energy: -216.749 Base-Backbone interact. energy: -1.293 local terms energy: -241.246809 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -639.785592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.785592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.785592 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -172.441 Base-Backbone interact. energy: -1.410 local terms energy: -216.949660 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -560.454827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454827 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.444 local terms energy: -203.851665 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -531.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822368 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -137.818 Base-Backbone interact. energy: 0.581 local terms energy: -203.392072 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -432.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.118446 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.876 local terms energy: -183.855683 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.732 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -380.590306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.590306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590306 (E_RNA) where: Base-Base interactions energy: -211.884 where: short stacking energy: -100.624 Base-Backbone interact. energy: 1.009 local terms energy: -169.716158 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -22.674 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -276.950395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.950395 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -79.021 Base-Backbone interact. energy: -1.698 local terms energy: -138.314000 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -1.954 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -213.852193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.852193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.852193 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -59.304 Base-Backbone interact. energy: 0.811 local terms energy: -154.492738 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: 0.715 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -212.824930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.824930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.824930 (E_RNA) where: Base-Base interactions energy: -82.654 where: short stacking energy: -52.324 Base-Backbone interact. energy: 0.087 local terms energy: -130.257867 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -780.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.611697 (E_RNA) where: Base-Base interactions energy: -519.312 where: short stacking energy: -221.441 Base-Backbone interact. energy: 0.742 local terms energy: -262.041767 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -38.386 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -708.845011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.845011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.845011 (E_RNA) where: Base-Base interactions energy: -476.150 where: short stacking energy: -200.286 Base-Backbone interact. energy: -0.015 local terms energy: -232.680490 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -69.454 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: 78 Temperature: 1.000000 Total energy: -661.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.138118 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -192.099 Base-Backbone interact. energy: -1.068 local terms energy: -219.331391 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -28.403 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -575.021282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021282 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.520 local terms energy: -197.279206 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -29.035 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -540.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.306212 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.266 local terms energy: -216.994884 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -464.479965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479965 (E_RNA) where: Base-Base interactions energy: -272.282 where: short stacking energy: -115.693 Base-Backbone interact. energy: -1.036 local terms energy: -191.162362 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -30.066 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -356.828074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828074 (E_RNA) where: Base-Base interactions energy: -200.728 where: short stacking energy: -102.334 Base-Backbone interact. energy: -1.489 local terms energy: -154.611077 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -15.848 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -266.811148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.811148 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.668 local terms energy: -142.141059 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -216.072482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.072482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.072482 (E_RNA) where: Base-Base interactions energy: -98.896 where: short stacking energy: -74.026 Base-Backbone interact. energy: 1.541 local terms energy: -118.716840 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -16.482 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -190.264766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264766 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.858 local terms energy: -133.806370 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: 6.027 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -760.720643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.720643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.720643 (E_RNA) where: Base-Base interactions energy: -506.783 where: short stacking energy: -231.474 Base-Backbone interact. energy: -0.631 local terms energy: -253.306007 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -74.640 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -711.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.797205 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -201.116 Base-Backbone interact. energy: -1.047 local terms energy: -233.917064 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -652.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.594862 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -187.700 Base-Backbone interact. energy: 0.673 local terms energy: -226.358046 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -63.347 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -572.539550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539550 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -151.984 Base-Backbone interact. energy: 0.178 local terms energy: -201.717764 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -528.563123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.563123 (E_RNA) where: Base-Base interactions energy: -328.916 where: short stacking energy: -150.540 Base-Backbone interact. energy: 0.193 local terms energy: -199.840450 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -42.867 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -430.147608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.147608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.147608 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -118.665 Base-Backbone interact. energy: 2.764 local terms energy: -171.356054 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -16.916 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -354.688137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.688137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.688137 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.776 local terms energy: -170.927520 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -15.638 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -206.393082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.393082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.393082 (E_RNA) where: Base-Base interactions energy: -86.216 where: short stacking energy: -51.941 Base-Backbone interact. energy: 1.281 local terms energy: -121.458463 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: 5.412 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -192.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.079165 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -39.270 Base-Backbone interact. energy: 2.530 local terms energy: -138.805199 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: 5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -182.225820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.225820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.225820 (E_RNA) where: Base-Base interactions energy: -65.359 where: short stacking energy: -61.444 Base-Backbone interact. energy: 0.104 local terms energy: -116.970405 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: 0.979 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -779.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.330572 (E_RNA) where: Base-Base interactions energy: -521.558 where: short stacking energy: -234.623 Base-Backbone interact. energy: -0.849 local terms energy: -256.923265 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -721.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.320084 (E_RNA) where: Base-Base interactions energy: -469.458 where: short stacking energy: -203.094 Base-Backbone interact. energy: -1.442 local terms energy: -250.419993 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -35.779 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: 80 Temperature: 1.000000 Total energy: -666.048001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.048001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.048001 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -201.269 Base-Backbone interact. energy: 0.058 local terms energy: -238.202764 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.917695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917695 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.231 local terms energy: -208.117213 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.350 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -508.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.026962 (E_RNA) where: Base-Base interactions energy: -326.130 where: short stacking energy: -131.816 Base-Backbone interact. energy: -1.362 local terms energy: -180.534279 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -445.442257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.442257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.442257 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -126.290 Base-Backbone interact. energy: 1.578 local terms energy: -171.338855 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -311.606982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.606982 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.701 local terms energy: -148.403031 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.406 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -231.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.633182 (E_RNA) where: Base-Base interactions energy: -90.045 where: short stacking energy: -54.258 Base-Backbone interact. energy: 0.950 local terms energy: -142.538106 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -6.837 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -204.864083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864083 (E_RNA) where: Base-Base interactions energy: -73.352 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.561 local terms energy: -130.951118 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -1.533 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -207.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.019855 (E_RNA) where: Base-Base interactions energy: -71.200 where: short stacking energy: -68.171 Base-Backbone interact. energy: 0.506 local terms energy: -136.326402 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -772.956973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.956973 (E_RNA) where: Base-Base interactions energy: -526.841 where: short stacking energy: -229.448 Base-Backbone interact. energy: 1.566 local terms energy: -247.681362 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -71.968 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -706.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.950279 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -214.307 Base-Backbone interact. energy: -0.809 local terms energy: -232.539195 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -661.344096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.344096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344096 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -199.447 Base-Backbone interact. energy: -0.428 local terms energy: -217.968489 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -61.275 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -578.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283990 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -152.470 Base-Backbone interact. energy: 0.544 local terms energy: -206.332498 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.497 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -541.586996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586996 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -153.662 Base-Backbone interact. energy: 1.028 local terms energy: -187.087250 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -43.261 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: 81 Temperature: 1.150000 Total energy: -438.549704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.549704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.549704 (E_RNA) where: Base-Base interactions energy: -248.968 where: short stacking energy: -127.337 Base-Backbone interact. energy: -1.000 local terms energy: -188.581200 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -37.494 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -316.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.307701 (E_RNA) where: Base-Base interactions energy: -151.870 where: short stacking energy: -88.828 Base-Backbone interact. energy: -2.410 local terms energy: -162.028053 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -218.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.320216 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -60.274 Base-Backbone interact. energy: -1.176 local terms energy: -121.213092 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -1.568 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -201.497085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497085 (E_RNA) where: Base-Base interactions energy: -95.474 where: short stacking energy: -67.944 Base-Backbone interact. energy: 2.362 local terms energy: -108.384683 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -174.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.548523 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -48.160 Base-Backbone interact. energy: 0.907 local terms energy: -117.854726 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: 10.617 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -767.389204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.389204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.389204 (E_RNA) where: Base-Base interactions energy: -504.538 where: short stacking energy: -214.203 Base-Backbone interact. energy: -1.140 local terms energy: -261.711646 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -733.032257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.032257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.032257 (E_RNA) where: Base-Base interactions energy: -507.644 where: short stacking energy: -229.330 Base-Backbone interact. energy: -1.134 local terms energy: -224.254728 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -655.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.570686 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -194.767 Base-Backbone interact. energy: -1.145 local terms energy: -231.775938 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -54.625 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -607.154094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154094 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -178.981 Base-Backbone interact. energy: -1.092 local terms energy: -223.110136 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -54.698 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -486.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.143894 (E_RNA) where: Base-Base interactions energy: -294.663 where: short stacking energy: -143.089 Base-Backbone interact. energy: -1.252 local terms energy: -190.228588 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -36.001 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -496.166961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.166961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166961 (E_RNA) where: Base-Base interactions energy: -288.999 where: short stacking energy: -127.367 Base-Backbone interact. energy: 2.304 local terms energy: -209.471538 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -297.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.429911 (E_RNA) where: Base-Base interactions energy: -147.660 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.537 local terms energy: -149.232839 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -10.616 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -243.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.708366 (E_RNA) where: Base-Base interactions energy: -111.876 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.429 local terms energy: -131.403247 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -4.518 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -215.711756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.711756 (E_RNA) where: Base-Base interactions energy: -84.229 where: short stacking energy: -64.936 Base-Backbone interact. energy: 1.406 local terms energy: -132.888133 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -190.912048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.912048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.912048 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -57.011 Base-Backbone interact. energy: 0.991 local terms energy: -125.994485 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: 6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -769.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.831119 (E_RNA) where: Base-Base interactions energy: -509.711 where: short stacking energy: -234.560 Base-Backbone interact. energy: -0.727 local terms energy: -259.393046 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -707.940878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.940878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.940878 (E_RNA) where: Base-Base interactions energy: -472.199 where: short stacking energy: -203.408 Base-Backbone interact. energy: -0.298 local terms energy: -235.443682 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -660.135327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.135327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.135327 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -191.723 Base-Backbone interact. energy: -0.867 local terms energy: -217.701069 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226458 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -169.440 Base-Backbone interact. energy: -1.280 local terms energy: -182.171830 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -484.007775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007775 (E_RNA) where: Base-Base interactions energy: -295.412 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.584 local terms energy: -188.012278 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -481.630916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.630916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630916 (E_RNA) where: Base-Base interactions energy: -297.607 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.122 local terms energy: -183.901664 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -43.458 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -315.410415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.410415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.410415 (E_RNA) where: Base-Base interactions energy: -160.896 where: short stacking energy: -76.760 Base-Backbone interact. energy: 1.417 local terms energy: -155.931760 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -24.737 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -212.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.145734 (E_RNA) where: Base-Base interactions energy: -70.654 where: short stacking energy: -58.427 Base-Backbone interact. energy: -1.451 local terms energy: -140.041308 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: 11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -201.736058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736058 (E_RNA) where: Base-Base interactions energy: -73.618 where: short stacking energy: -58.927 Base-Backbone interact. energy: -1.933 local terms energy: -126.184858 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: 0.068 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -194.649235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.649235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.649235 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -54.483 Base-Backbone interact. energy: 1.757 local terms energy: -137.232175 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -774.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.049875 (E_RNA) where: Base-Base interactions energy: -511.928 where: short stacking energy: -226.968 Base-Backbone interact. energy: -1.448 local terms energy: -260.673789 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -78.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -729.245863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.245863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.245863 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -216.693 Base-Backbone interact. energy: -0.841 local terms energy: -228.271482 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -637.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530333 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -196.499 Base-Backbone interact. energy: -0.383 local terms energy: -211.958328 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -594.374923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374923 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -174.533 Base-Backbone interact. energy: 1.069 local terms energy: -216.018065 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -52.420 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -449.721701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.721701 (E_RNA) where: Base-Base interactions energy: -277.318 where: short stacking energy: -134.729 Base-Backbone interact. energy: -1.052 local terms energy: -171.352172 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -473.669407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669407 (E_RNA) where: Base-Base interactions energy: -298.827 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.224 local terms energy: -174.618726 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -30.988 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -299.075766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.075766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075766 (E_RNA) where: Base-Base interactions energy: -149.276 where: short stacking energy: -73.402 Base-Backbone interact. energy: -2.131 local terms energy: -147.669196 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -227.812671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.812671 (E_RNA) where: Base-Base interactions energy: -94.537 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.618 local terms energy: -132.657713 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -203.156449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.156449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.156449 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -61.096 Base-Backbone interact. energy: 0.400 local terms energy: -132.813685 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -21.748 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -180.012688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.012688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.012688 (E_RNA) where: Base-Base interactions energy: -61.918 where: short stacking energy: -52.013 Base-Backbone interact. energy: -1.740 local terms energy: -116.354275 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: 6.174 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -767.733169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.733169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733169 (E_RNA) where: Base-Base interactions energy: -513.959 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.413 local terms energy: -253.361553 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -74.950 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -740.009630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.009630 (E_RNA) where: Base-Base interactions energy: -497.963 where: short stacking energy: -216.884 Base-Backbone interact. energy: -0.781 local terms energy: -241.265587 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -665.238361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.238361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.238361 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.107 local terms energy: -231.681550 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -66.102 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -620.543370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.543370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.543370 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -186.134 Base-Backbone interact. energy: 0.568 local terms energy: -225.973486 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -466.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164877 (E_RNA) where: Base-Base interactions energy: -290.593 where: short stacking energy: -143.123 Base-Backbone interact. energy: 0.049 local terms energy: -175.620256 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -458.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.642867 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.596 local terms energy: -177.544244 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -27.965 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -263.923733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.923733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.923733 (E_RNA) where: Base-Base interactions energy: -119.894 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.921 local terms energy: -143.108538 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -11.853 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -217.763321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.763321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.763321 (E_RNA) where: Base-Base interactions energy: -75.023 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.893 local terms energy: -141.847860 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -194.301220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301220 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -58.571 Base-Backbone interact. energy: 2.291 local terms energy: -124.365954 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: 0.371 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -179.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.370268 (E_RNA) where: Base-Base interactions energy: -62.564 where: short stacking energy: -49.886 Base-Backbone interact. energy: -0.488 local terms energy: -116.319220 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: 5.027 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -763.042602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.042602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.042602 (E_RNA) where: Base-Base interactions energy: -518.767 where: short stacking energy: -226.610 Base-Backbone interact. energy: -2.137 local terms energy: -242.138508 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -73.031 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: 86 Temperature: 0.950000 Total energy: -758.253204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.253204 (E_RNA) where: Base-Base interactions energy: -500.430 where: short stacking energy: -222.329 Base-Backbone interact. energy: -0.249 local terms energy: -257.573243 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -655.124489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.124489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.124489 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -187.144 Base-Backbone interact. energy: -1.052 local terms energy: -233.055551 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -588.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.935898 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.406 local terms energy: -221.184947 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -456.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937173 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.437 local terms energy: -177.070201 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -402.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.713981 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.805 local terms energy: -171.638141 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -21.357 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -309.923503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.923503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.923503 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.706 local terms energy: -149.043591 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -5.253 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -223.006112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.006112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.006112 (E_RNA) where: Base-Base interactions energy: -79.921 where: short stacking energy: -75.018 Base-Backbone interact. energy: -0.188 local terms energy: -142.897093 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -1.458 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -210.631166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.631166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.631166 (E_RNA) where: Base-Base interactions energy: -83.794 where: short stacking energy: -67.019 Base-Backbone interact. energy: -1.055 local terms energy: -125.781575 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -30.710 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -209.047974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.047974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.047974 (E_RNA) where: Base-Base interactions energy: -90.720 where: short stacking energy: -44.146 Base-Backbone interact. energy: 2.569 local terms energy: -120.897868 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: 7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -753.155265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.155265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.155265 (E_RNA) where: Base-Base interactions energy: -506.618 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.087 local terms energy: -246.450771 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -69.940 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: 87 Temperature: 0.950000 Total energy: -756.550261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.550261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.550261 (E_RNA) where: Base-Base interactions energy: -486.346 where: short stacking energy: -217.401 Base-Backbone interact. energy: 1.480 local terms energy: -271.684079 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -72.301 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -655.882389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.882389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.882389 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -184.938 Base-Backbone interact. energy: -3.107 local terms energy: -208.782985 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -29.398 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -590.067219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067219 (E_RNA) where: Base-Base interactions energy: -378.444 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.359 local terms energy: -211.263792 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -53.452 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -484.932119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932119 (E_RNA) where: Base-Base interactions energy: -300.344 where: short stacking energy: -139.125 Base-Backbone interact. energy: -1.498 local terms energy: -183.090104 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -41.598 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -438.598594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.598594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.598594 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.906 local terms energy: -181.635297 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -286.295690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.295690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.295690 (E_RNA) where: Base-Base interactions energy: -142.470 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.584 local terms energy: -143.241662 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -4.115 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -226.087970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.087970 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -45.031 Base-Backbone interact. energy: 0.634 local terms energy: -155.543657 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.815 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -201.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497220 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.938 local terms energy: -128.610939 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 2.700 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -188.676177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.676177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.676177 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -49.148 Base-Backbone interact. energy: 2.311 local terms energy: -132.195103 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: 7.306 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -765.036853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.036853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.036853 (E_RNA) where: Base-Base interactions energy: -511.492 where: short stacking energy: -224.897 Base-Backbone interact. energy: -0.263 local terms energy: -253.281812 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -78.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -747.592121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.592121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.592121 (E_RNA) where: Base-Base interactions energy: -518.323 where: short stacking energy: -220.852 Base-Backbone interact. energy: -1.056 local terms energy: -228.213453 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -74.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -644.016300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.016300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.016300 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -179.442 Base-Backbone interact. energy: 0.144 local terms energy: -212.464706 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -52.020 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -574.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778915 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -162.072 Base-Backbone interact. energy: -1.061 local terms energy: -216.112564 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -52.874 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -398.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.243585 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -113.519 Base-Backbone interact. energy: 0.042 local terms energy: -174.341070 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -22.973 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -477.413000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.413000 (E_RNA) where: Base-Base interactions energy: -283.509 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.848 local terms energy: -193.055968 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -250.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.936413 (E_RNA) where: Base-Base interactions energy: -115.905 where: short stacking energy: -71.927 Base-Backbone interact. energy: -2.428 local terms energy: -132.603571 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.489 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -227.457537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.457537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.457537 (E_RNA) where: Base-Base interactions energy: -87.995 where: short stacking energy: -63.481 Base-Backbone interact. energy: 0.168 local terms energy: -139.630544 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: 4.956 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -204.319174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.319174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.319174 (E_RNA) where: Base-Base interactions energy: -55.467 where: short stacking energy: -44.110 Base-Backbone interact. energy: 2.348 local terms energy: -151.199440 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -194.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.242159 (E_RNA) where: Base-Base interactions energy: -83.820 where: short stacking energy: -56.366 Base-Backbone interact. energy: 0.356 local terms energy: -110.778223 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -13.112 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -777.245729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.245729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.245729 (E_RNA) where: Base-Base interactions energy: -544.301 where: short stacking energy: -219.106 Base-Backbone interact. energy: -1.480 local terms energy: -231.465100 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -70.432 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -744.709700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.709700 (E_RNA) where: Base-Base interactions energy: -499.320 where: short stacking energy: -213.608 Base-Backbone interact. energy: -0.518 local terms energy: -244.871781 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -641.334298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.334298 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -189.916 Base-Backbone interact. energy: -0.696 local terms energy: -217.169159 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -58.617 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -597.174993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174993 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.295 local terms energy: -207.968575 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -420.107485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.107485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.107485 (E_RNA) where: Base-Base interactions energy: -243.255 where: short stacking energy: -126.664 Base-Backbone interact. energy: -1.691 local terms energy: -175.161255 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -492.224952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.224952 (E_RNA) where: Base-Base interactions energy: -313.807 where: short stacking energy: -141.844 Base-Backbone interact. energy: 1.261 local terms energy: -179.679800 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -243.922323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.922323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.922323 (E_RNA) where: Base-Base interactions energy: -87.149 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.603 local terms energy: -156.170249 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -9.319 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: 89 Temperature: 1.250000 Total energy: -216.305772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.305772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.305772 (E_RNA) where: Base-Base interactions energy: -91.436 where: short stacking energy: -66.261 Base-Backbone interact. energy: 0.421 local terms energy: -125.290256 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -205.079583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.079583 (E_RNA) where: Base-Base interactions energy: -81.408 where: short stacking energy: -59.641 Base-Backbone interact. energy: -2.479 local terms energy: -121.191876 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 2.556 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -176.556755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.556755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.556755 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.937 local terms energy: -108.947411 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: 5.048 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -783.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.168616 (E_RNA) where: Base-Base interactions energy: -537.427 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.225 local terms energy: -245.516898 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -708.358055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.358055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.358055 (E_RNA) where: Base-Base interactions energy: -480.505 where: short stacking energy: -201.223 Base-Backbone interact. energy: -0.231 local terms energy: -227.621808 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -66.343 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -650.582720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.582720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.582720 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -191.862 Base-Backbone interact. energy: 0.520 local terms energy: -217.692194 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -57.575 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -594.726904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726904 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -161.738 Base-Backbone interact. energy: -1.073 local terms energy: -208.000584 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -32.822 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -510.300601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300601 (E_RNA) where: Base-Base interactions energy: -329.083 where: short stacking energy: -132.979 Base-Backbone interact. energy: -1.415 local terms energy: -179.802651 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -33.616 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -392.719881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.719881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.719881 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.449 local terms energy: -180.119505 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -271.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.619452 (E_RNA) where: Base-Base interactions energy: -115.364 where: short stacking energy: -81.755 Base-Backbone interact. energy: 0.922 local terms energy: -157.177140 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -6.745 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -210.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156972 (E_RNA) where: Base-Base interactions energy: -76.731 where: short stacking energy: -63.272 Base-Backbone interact. energy: 0.981 local terms energy: -134.407290 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -209.559238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.559238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.559238 (E_RNA) where: Base-Base interactions energy: -82.554 where: short stacking energy: -48.668 Base-Backbone interact. energy: 0.569 local terms energy: -127.574956 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: 2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -185.179056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.179056 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -55.661 Base-Backbone interact. energy: -1.529 local terms energy: -122.006214 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: 5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -770.074778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.074778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.074778 (E_RNA) where: Base-Base interactions energy: -525.195 where: short stacking energy: -207.094 Base-Backbone interact. energy: -1.220 local terms energy: -243.660114 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -74.891 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: 91 Temperature: 0.950000 Total energy: -685.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.490919 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.134 local terms energy: -241.267234 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -689.859537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.859537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.859537 (E_RNA) where: Base-Base interactions energy: -451.368 where: short stacking energy: -193.301 Base-Backbone interact. energy: -1.498 local terms energy: -236.993303 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -526.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909577 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -142.852 Base-Backbone interact. energy: -1.355 local terms energy: -196.888553 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -24.924 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -566.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303089 (E_RNA) where: Base-Base interactions energy: -352.227 where: short stacking energy: -155.577 Base-Backbone interact. energy: 1.678 local terms energy: -215.753508 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -48.021 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -386.499289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499289 (E_RNA) where: Base-Base interactions energy: -216.109 where: short stacking energy: -108.239 Base-Backbone interact. energy: -2.088 local terms energy: -168.302287 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -14.696 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -243.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802752 (E_RNA) where: Base-Base interactions energy: -98.808 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.674 local terms energy: -144.320250 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -1.089 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -212.771800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771800 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -53.573 Base-Backbone interact. energy: 0.002 local terms energy: -134.484493 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: 1.594 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -208.606702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606702 (E_RNA) where: Base-Base interactions energy: -74.806 where: short stacking energy: -52.940 Base-Backbone interact. energy: -0.385 local terms energy: -133.415951 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -188.051243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.051243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.051243 (E_RNA) where: Base-Base interactions energy: -73.446 where: short stacking energy: -54.986 Base-Backbone interact. energy: -1.184 local terms energy: -113.420801 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: 8.463 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -784.844406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.844406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.844406 (E_RNA) where: Base-Base interactions energy: -540.796 where: short stacking energy: -220.686 Base-Backbone interact. energy: 0.370 local terms energy: -244.418003 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -74.458 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -688.354790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.354790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.354790 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -202.291 Base-Backbone interact. energy: 0.302 local terms energy: -235.108063 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -28.998 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: 92 Temperature: 1.000000 Total energy: -695.795377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.795377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.795377 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -201.109 Base-Backbone interact. energy: -0.029 local terms energy: -236.546596 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -71.437 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: 92 Temperature: 1.050000 Total energy: -571.592840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592840 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.673 local terms energy: -200.503869 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -40.548 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -515.061872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.061872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.061872 (E_RNA) where: Base-Base interactions energy: -330.889 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.215 local terms energy: -183.958002 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -29.230 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -405.791093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.791093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.791093 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.223 local terms energy: -154.740046 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -250.754261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.754261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.754261 (E_RNA) where: Base-Base interactions energy: -111.404 where: short stacking energy: -79.344 Base-Backbone interact. energy: 3.625 local terms energy: -142.975746 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -217.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.336348 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -57.711 Base-Backbone interact. energy: 0.359 local terms energy: -145.576881 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -199.170559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.170559 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -39.097 Base-Backbone interact. energy: -2.300 local terms energy: -124.323064 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: 11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -207.087000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087000 (E_RNA) where: Base-Base interactions energy: -94.286 where: short stacking energy: -62.124 Base-Backbone interact. energy: -1.154 local terms energy: -111.647151 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: 1.975 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -777.956940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.956940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.956940 (E_RNA) where: Base-Base interactions energy: -525.471 where: short stacking energy: -222.188 Base-Backbone interact. energy: -1.277 local terms energy: -251.209064 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -714.654629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.654629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.654629 (E_RNA) where: Base-Base interactions energy: -486.131 where: short stacking energy: -215.019 Base-Backbone interact. energy: -1.275 local terms energy: -227.248541 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -658.244172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.244172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.244172 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -186.949 Base-Backbone interact. energy: -0.343 local terms energy: -218.722336 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -511.463828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.463828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463828 (E_RNA) where: Base-Base interactions energy: -322.978 where: short stacking energy: -149.178 Base-Backbone interact. energy: -1.395 local terms energy: -187.090269 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -41.795 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -562.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910979 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.025 local terms energy: -218.928430 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -470.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695458 (E_RNA) where: Base-Base interactions energy: -282.586 where: short stacking energy: -152.262 Base-Backbone interact. energy: 0.314 local terms energy: -188.423654 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -39.745 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -236.017684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.017684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.017684 (E_RNA) where: Base-Base interactions energy: -93.364 where: short stacking energy: -66.025 Base-Backbone interact. energy: 1.140 local terms energy: -143.793882 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.143 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -220.325993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325993 (E_RNA) where: Base-Base interactions energy: -80.803 where: short stacking energy: -54.805 Base-Backbone interact. energy: 1.839 local terms energy: -141.361589 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.265 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -216.553107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.553107 (E_RNA) where: Base-Base interactions energy: -112.935 where: short stacking energy: -71.365 Base-Backbone interact. energy: -1.350 local terms energy: -102.268154 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: 3.537 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -196.774433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.774433 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.640 local terms energy: -126.556674 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -2.052 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: 94 Temperature: 0.900000 Total energy: -777.083348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.083348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.083348 (E_RNA) where: Base-Base interactions energy: -523.344 where: short stacking energy: -224.335 Base-Backbone interact. energy: -0.112 local terms energy: -253.627478 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -72.545 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -730.205735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.205735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.205735 (E_RNA) where: Base-Base interactions energy: -474.450 where: short stacking energy: -197.883 Base-Backbone interact. energy: -0.010 local terms energy: -255.745370 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -668.426403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.426403 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -184.865 Base-Backbone interact. energy: -0.083 local terms energy: -221.675765 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -35.512 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -505.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032904 (E_RNA) where: Base-Base interactions energy: -335.714 where: short stacking energy: -151.419 Base-Backbone interact. energy: 0.023 local terms energy: -169.341886 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -549.010684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010684 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.764 local terms energy: -203.768202 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -46.327 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -427.936990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.936990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.936990 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -123.857 Base-Backbone interact. energy: -1.185 local terms energy: -175.719435 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -224.616272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.616272 (E_RNA) where: Base-Base interactions energy: -80.507 where: short stacking energy: -68.069 Base-Backbone interact. energy: -0.554 local terms energy: -143.554700 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: 2.995 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -217.516359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.516359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.516359 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -51.579 Base-Backbone interact. energy: -1.492 local terms energy: -136.230669 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -7.458 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -203.700499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.700499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700499 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -52.548 Base-Backbone interact. energy: -1.452 local terms energy: -127.982033 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: 4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -188.089707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.089707 (E_RNA) where: Base-Base interactions energy: -57.947 where: short stacking energy: -57.114 Base-Backbone interact. energy: 2.527 local terms energy: -132.670118 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -766.864174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.864174 (E_RNA) where: Base-Base interactions energy: -523.450 where: short stacking energy: -231.834 Base-Backbone interact. energy: -0.627 local terms energy: -242.787836 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -73.783 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -740.691911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.691911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691911 (E_RNA) where: Base-Base interactions energy: -494.574 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.072 local terms energy: -246.046031 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -661.984005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.984005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984005 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.589 local terms energy: -225.662743 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -587.677187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677187 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.442 local terms energy: -203.918075 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -474.542970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.542970 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.962 local terms energy: -177.186920 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -32.541 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -425.182007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.182007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.182007 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.453 local terms energy: -180.877495 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -34.863 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -242.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.282564 (E_RNA) where: Base-Base interactions energy: -89.496 where: short stacking energy: -81.905 Base-Backbone interact. energy: 5.856 local terms energy: -158.643231 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -14.775 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -226.600884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.600884 (E_RNA) where: Base-Base interactions energy: -90.205 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.985 local terms energy: -135.411336 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -197.196097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.196097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196097 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -58.576 Base-Backbone interact. energy: -1.507 local terms energy: -135.140105 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -5.400 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -195.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.171055 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.008 local terms energy: -126.608216 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -2.111 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -762.997237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.997237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.997237 (E_RNA) where: Base-Base interactions energy: -513.633 where: short stacking energy: -210.151 Base-Backbone interact. energy: -0.985 local terms energy: -248.379225 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -71.080 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: 96 Temperature: 0.950000 Total energy: -757.454399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.454399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.454399 (E_RNA) where: Base-Base interactions energy: -504.845 where: short stacking energy: -216.875 Base-Backbone interact. energy: -0.468 local terms energy: -252.141802 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -70.130 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -651.914096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.914096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.914096 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -183.251 Base-Backbone interact. energy: 0.073 local terms energy: -216.127142 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -51.892 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -608.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421012 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -172.003 Base-Backbone interact. energy: 1.428 local terms energy: -211.992197 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -46.410 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -471.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.097052 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -122.831 Base-Backbone interact. energy: 0.736 local terms energy: -177.825561 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -384.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379022 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -106.998 Base-Backbone interact. energy: -1.461 local terms energy: -155.251793 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -26.059 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -285.357545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.357545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357545 (E_RNA) where: Base-Base interactions energy: -131.857 where: short stacking energy: -70.850 Base-Backbone interact. energy: 1.740 local terms energy: -155.240653 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -9.048 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -209.592770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.592770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.592770 (E_RNA) where: Base-Base interactions energy: -73.748 where: short stacking energy: -48.801 Base-Backbone interact. energy: -1.282 local terms energy: -134.563030 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 7.936 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: 96 Temperature: 1.300000 Total energy: -202.897715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.897715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.897715 (E_RNA) where: Base-Base interactions energy: -69.666 where: short stacking energy: -61.086 Base-Backbone interact. energy: 0.026 local terms energy: -133.257351 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: 1.046 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -229.572323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.572323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.572323 (E_RNA) where: Base-Base interactions energy: -111.430 where: short stacking energy: -63.099 Base-Backbone interact. energy: -1.141 local terms energy: -117.001129 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -771.428251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.428251 (E_RNA) where: Base-Base interactions energy: -522.557 where: short stacking energy: -212.705 Base-Backbone interact. energy: 0.950 local terms energy: -249.821638 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -68.847 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -751.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.046413 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -221.937 Base-Backbone interact. energy: -0.206 local terms energy: -243.132326 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -649.875882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.875882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.875882 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -187.057 Base-Backbone interact. energy: -0.408 local terms energy: -225.276547 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -604.460887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460887 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -165.156 Base-Backbone interact. energy: -1.634 local terms energy: -218.241245 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -47.502 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -492.321955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321955 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -147.953 Base-Backbone interact. energy: -1.652 local terms energy: -187.454755 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -29.560 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -429.285527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.285527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.285527 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.059 local terms energy: -176.156329 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -25.983 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -324.120297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.120297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.120297 (E_RNA) where: Base-Base interactions energy: -183.193 where: short stacking energy: -105.724 Base-Backbone interact. energy: 2.356 local terms energy: -143.282873 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -242.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.348989 (E_RNA) where: Base-Base interactions energy: -84.035 where: short stacking energy: -72.008 Base-Backbone interact. energy: 0.464 local terms energy: -158.778439 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -11.552 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: 97 Temperature: 1.300000 Total energy: -204.527916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.527916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.527916 (E_RNA) where: Base-Base interactions energy: -59.552 where: short stacking energy: -48.924 Base-Backbone interact. energy: 1.860 local terms energy: -146.835095 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -219.660205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660205 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -43.781 Base-Backbone interact. energy: 2.139 local terms energy: -155.243952 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -763.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.116024 (E_RNA) where: Base-Base interactions energy: -510.626 where: short stacking energy: -223.589 Base-Backbone interact. energy: -0.785 local terms energy: -251.704590 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -78.471 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -755.838205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.838205 (E_RNA) where: Base-Base interactions energy: -509.107 where: short stacking energy: -210.294 Base-Backbone interact. energy: -0.472 local terms energy: -246.259534 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -650.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.064085 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -191.151 Base-Backbone interact. energy: -1.221 local terms energy: -224.650929 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -33.150 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -606.329947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329947 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -156.144 Base-Backbone interact. energy: 0.598 local terms energy: -211.860226 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -51.173 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -481.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108989 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -121.661 Base-Backbone interact. energy: -3.046 local terms energy: -169.729232 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -448.025415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.025415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025415 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -112.172 Base-Backbone interact. energy: 0.261 local terms energy: -183.421960 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -32.031 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -313.430176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.430176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.430176 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.261 local terms energy: -163.660059 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -16.191 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -205.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.576980 (E_RNA) where: Base-Base interactions energy: -74.751 where: short stacking energy: -54.282 Base-Backbone interact. energy: -1.065 local terms energy: -129.760657 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -196.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.703278 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -60.259 Base-Backbone interact. energy: 2.140 local terms energy: -137.315328 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -3.984 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -193.472657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.472657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472657 (E_RNA) where: Base-Base interactions energy: -75.292 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.739 local terms energy: -117.442062 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -28.279 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: 99 Temperature: 0.900000 Total energy: -767.093351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.093351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.093351 (E_RNA) where: Base-Base interactions energy: -508.579 where: short stacking energy: -229.825 Base-Backbone interact. energy: -0.917 local terms energy: -257.596859 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -77.904 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: 99 Temperature: 0.950000 Total energy: -723.055487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.055487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.055487 (E_RNA) where: Base-Base interactions energy: -479.501 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.811 local terms energy: -242.743365 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -647.847694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.847694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.847694 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.113 local terms energy: -229.232967 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -571.030523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030523 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.384 local terms energy: -208.359060 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -50.238 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -527.475635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.475635 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -155.047 Base-Backbone interact. energy: -3.372 local terms energy: -193.266436 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -460.939867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.939867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939867 (E_RNA) where: Base-Base interactions energy: -291.341 where: short stacking energy: -130.289 Base-Backbone interact. energy: 0.738 local terms energy: -170.336883 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -29.999 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -350.453966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.453966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.453966 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.121 local terms energy: -163.241244 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -253.194308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.194308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.194308 (E_RNA) where: Base-Base interactions energy: -131.085 where: short stacking energy: -57.931 Base-Backbone interact. energy: 0.396 local terms energy: -122.505381 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -1.979 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -193.122402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.122402 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -55.299 Base-Backbone interact. energy: 6.227 local terms energy: -129.512872 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.892 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -175.334369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.334369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.334369 (E_RNA) where: Base-Base interactions energy: -53.792 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.074 local terms energy: -121.467878 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: 15.776 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -775.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.120968 (E_RNA) where: Base-Base interactions energy: -512.702 where: short stacking energy: -223.037 Base-Backbone interact. energy: -0.302 local terms energy: -262.117585 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -748.735559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.735559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.735559 (E_RNA) where: Base-Base interactions energy: -500.200 where: short stacking energy: -222.837 Base-Backbone interact. energy: -0.791 local terms energy: -247.744947 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -77.369 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -655.315257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.315257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.315257 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -188.982 Base-Backbone interact. energy: -1.001 local terms energy: -228.946742 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -59.019 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -550.203566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203566 (E_RNA) where: Base-Base interactions energy: -348.513 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.352 local terms energy: -201.338453 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -47.610 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -539.835112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835112 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -144.965 Base-Backbone interact. energy: -1.963 local terms energy: -199.504083 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -37.166 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: 100 Temperature: 1.150000 Total energy: -458.874629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.874629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.874629 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -141.702 Base-Backbone interact. energy: 3.312 local terms energy: -183.524022 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -357.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746982 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.034 local terms energy: -158.244051 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -214.002449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002449 (E_RNA) where: Base-Base interactions energy: -73.321 where: short stacking energy: -50.456 Base-Backbone interact. energy: -1.971 local terms energy: -138.710411 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -237.595560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.595560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.595560 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -54.380 Base-Backbone interact. energy: -1.832 local terms energy: -133.518713 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -4.630 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -191.017490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.017490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.017490 (E_RNA) where: Base-Base interactions energy: -83.175 where: short stacking energy: -57.982 Base-Backbone interact. energy: 2.997 local terms energy: -110.839702 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -772.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.130412 (E_RNA) where: Base-Base interactions energy: -508.079 where: short stacking energy: -230.238 Base-Backbone interact. energy: -0.263 local terms energy: -263.788336 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -745.304843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.304843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.304843 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -202.469 Base-Backbone interact. energy: -0.614 local terms energy: -254.440722 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -75.976 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -658.441862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.441862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.441862 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.245 local terms energy: -218.495792 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -573.816506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816506 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.198 local terms energy: -214.386122 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.927 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -534.341466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.341466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.341466 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -138.892 Base-Backbone interact. energy: -1.540 local terms energy: -197.404855 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -493.595566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595566 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -133.474 Base-Backbone interact. energy: -1.314 local terms energy: -185.089481 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -325.720944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.720944 (E_RNA) where: Base-Base interactions energy: -182.751 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.502 local terms energy: -142.468090 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -29.196 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -210.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482720 (E_RNA) where: Base-Base interactions energy: -77.095 where: short stacking energy: -61.066 Base-Backbone interact. energy: 3.866 local terms energy: -137.253981 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 2.416 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: 101 Temperature: 1.300000 Total energy: -213.527252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527252 (E_RNA) where: Base-Base interactions energy: -59.089 where: short stacking energy: -54.043 Base-Backbone interact. energy: -2.248 local terms energy: -152.189751 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.705 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) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -186.445193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.445193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.445193 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -50.444 Base-Backbone interact. energy: 0.275 local terms energy: -132.989400 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -766.318533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.318533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.318533 (E_RNA) where: Base-Base interactions energy: -520.814 where: short stacking energy: -225.222 Base-Backbone interact. energy: -0.200 local terms energy: -245.304455 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -755.313419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.313419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.313419 (E_RNA) where: Base-Base interactions energy: -502.180 where: short stacking energy: -235.691 Base-Backbone interact. energy: -0.113 local terms energy: -253.020368 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -683.396254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.396254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.396254 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.915 local terms energy: -240.964274 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.980443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980443 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.745 local terms energy: -205.014640 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -561.084087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084087 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.404 local terms energy: -199.302404 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -45.476 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: 102 Temperature: 1.150000 Total energy: -525.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.496341 (E_RNA) where: Base-Base interactions energy: -330.193 where: short stacking energy: -149.874 Base-Backbone interact. energy: -1.014 local terms energy: -194.289022 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -44.098 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -284.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114442 (E_RNA) where: Base-Base interactions energy: -141.192 where: short stacking energy: -92.522 Base-Backbone interact. energy: -2.189 local terms energy: -140.734008 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -208.603290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.603290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603290 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.169 local terms energy: -142.785277 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -204.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.522122 (E_RNA) where: Base-Base interactions energy: -61.932 where: short stacking energy: -56.453 Base-Backbone interact. energy: 0.044 local terms energy: -142.633603 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.807 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -179.714051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.714051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.714051 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -49.419 Base-Backbone interact. energy: 1.277 local terms energy: -124.454965 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: 10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -765.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.674306 (E_RNA) where: Base-Base interactions energy: -518.340 where: short stacking energy: -209.259 Base-Backbone interact. energy: -0.147 local terms energy: -247.187156 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -68.337 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -745.137455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.137455 (E_RNA) where: Base-Base interactions energy: -504.052 where: short stacking energy: -221.769 Base-Backbone interact. energy: 0.396 local terms energy: -241.481262 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -618.318502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.318502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.318502 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -181.252 Base-Backbone interact. energy: -0.432 local terms energy: -203.129670 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -49.098 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -592.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977203 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -170.738 Base-Backbone interact. energy: 3.186 local terms energy: -216.834947 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -46.665 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -538.268353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268353 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.565 local terms energy: -189.561221 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -475.641257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641257 (E_RNA) where: Base-Base interactions energy: -274.775 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.793 local terms energy: -200.073686 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -294.798116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.798116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798116 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.720 local terms energy: -152.100787 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -15.251 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -227.996448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.996448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996448 (E_RNA) where: Base-Base interactions energy: -83.099 where: short stacking energy: -57.867 Base-Backbone interact. energy: -0.090 local terms energy: -144.807273 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -238.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.245034 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.153 local terms energy: -141.918964 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -195.472067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.472067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.472067 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -48.647 Base-Backbone interact. energy: 0.226 local terms energy: -134.623339 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -4.394 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: 104 Temperature: 0.900000 Total energy: -789.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.223393 (E_RNA) where: Base-Base interactions energy: -541.122 where: short stacking energy: -220.164 Base-Backbone interact. energy: 0.838 local terms energy: -248.939542 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -70.066 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -726.213636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.213636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.213636 (E_RNA) where: Base-Base interactions energy: -476.027 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.429 local terms energy: -249.757853 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -649.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.089641 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -194.459 Base-Backbone interact. energy: 0.396 local terms energy: -217.224111 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.642141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642141 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -164.293 Base-Backbone interact. energy: 1.543 local terms energy: -207.618732 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -559.645793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645793 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.108 local terms energy: -196.517816 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -46.359 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -465.038290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.038290 (E_RNA) where: Base-Base interactions energy: -276.010 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.509 local terms energy: -188.519297 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -29.733 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -232.067371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.067371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.067371 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.833 local terms energy: -128.221808 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: 1.885 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -234.542727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.542727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.542727 (E_RNA) where: Base-Base interactions energy: -89.717 where: short stacking energy: -63.029 Base-Backbone interact. energy: -1.512 local terms energy: -143.313718 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -218.454261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.454261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454261 (E_RNA) where: Base-Base interactions energy: -85.916 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.977 local terms energy: -131.561148 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -177.581430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.581430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.581430 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -43.925 Base-Backbone interact. energy: -1.653 local terms energy: -116.939807 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: 7.935 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -777.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.239663 (E_RNA) where: Base-Base interactions energy: -525.494 where: short stacking energy: -223.616 Base-Backbone interact. energy: -0.303 local terms energy: -251.442988 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -69.344 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -743.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.684492 (E_RNA) where: Base-Base interactions energy: -482.305 where: short stacking energy: -207.738 Base-Backbone interact. energy: -0.686 local terms energy: -260.694128 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -632.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.851186 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.769 local terms energy: -231.160062 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358125 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.399 local terms energy: -211.138767 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -566.785563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785563 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.210 local terms energy: -193.368284 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -384.670937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670937 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.234 local terms energy: -163.371635 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -19.232 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -274.801218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.801218 (E_RNA) where: Base-Base interactions energy: -129.236 where: short stacking energy: -82.381 Base-Backbone interact. energy: 0.985 local terms energy: -146.550800 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -5.523 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -246.422040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.422040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.422040 (E_RNA) where: Base-Base interactions energy: -95.934 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.598 local terms energy: -149.890494 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -202.585458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.585458 (E_RNA) where: Base-Base interactions energy: -76.932 where: short stacking energy: -55.791 Base-Backbone interact. energy: 0.674 local terms energy: -126.328024 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.461 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -199.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.874055 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -48.115 Base-Backbone interact. energy: 2.321 local terms energy: -129.345468 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -23.725 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -774.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.223670 (E_RNA) where: Base-Base interactions energy: -537.061 where: short stacking energy: -231.771 Base-Backbone interact. energy: -0.016 local terms energy: -237.146836 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -77.158 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: 106 Temperature: 0.950000 Total energy: -759.290067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.290067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.290067 (E_RNA) where: Base-Base interactions energy: -503.177 where: short stacking energy: -224.317 Base-Backbone interact. energy: -1.584 local terms energy: -254.528681 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -652.041812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.041812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.041812 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -198.385 Base-Backbone interact. energy: -0.088 local terms energy: -225.850673 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -598.010735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010735 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.078 local terms energy: -215.329939 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -56.519 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -558.473863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473863 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.833 local terms energy: -187.833753 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -416.033882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.033882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.033882 (E_RNA) where: Base-Base interactions energy: -237.424 where: short stacking energy: -115.067 Base-Backbone interact. energy: 0.508 local terms energy: -179.118130 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -20.247 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -281.714854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.714854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.714854 (E_RNA) where: Base-Base interactions energy: -118.572 where: short stacking energy: -81.789 Base-Backbone interact. energy: 0.265 local terms energy: -163.408552 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -14.918 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -214.565788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565788 (E_RNA) where: Base-Base interactions energy: -85.303 where: short stacking energy: -56.842 Base-Backbone interact. energy: -1.442 local terms energy: -127.820589 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -4.538 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: 106 Temperature: 1.300000 Total energy: -191.084471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.084471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.084471 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -48.487 Base-Backbone interact. energy: -0.012 local terms energy: -126.248263 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -181.417692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.417692 (E_RNA) where: Base-Base interactions energy: -66.592 where: short stacking energy: -59.435 Base-Backbone interact. energy: 0.436 local terms energy: -115.262448 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 2.314 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -774.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.628534 (E_RNA) where: Base-Base interactions energy: -514.938 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.895 local terms energy: -258.795730 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -80.619 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: 107 Temperature: 0.950000 Total energy: -751.312420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.312420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.312420 (E_RNA) where: Base-Base interactions energy: -487.151 where: short stacking energy: -219.464 Base-Backbone interact. energy: -2.301 local terms energy: -261.859917 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -637.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.413196 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -193.059 Base-Backbone interact. energy: -0.001 local terms energy: -214.139517 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -590.394563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394563 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.125 local terms energy: -210.218899 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -44.843 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -566.142115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142115 (E_RNA) where: Base-Base interactions energy: -362.232 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.993 local terms energy: -202.917314 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -49.115 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -429.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.672777 (E_RNA) where: Base-Base interactions energy: -247.261 where: short stacking energy: -108.178 Base-Backbone interact. energy: -1.831 local terms energy: -180.580740 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -264.505498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.505498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.505498 (E_RNA) where: Base-Base interactions energy: -110.017 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.701 local terms energy: -153.787982 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -7.066 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -218.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.130195 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -58.872 Base-Backbone interact. energy: 0.400 local terms energy: -146.029885 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -24.210 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -203.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.778549 (E_RNA) where: Base-Base interactions energy: -70.990 where: short stacking energy: -58.024 Base-Backbone interact. energy: 1.505 local terms energy: -134.293002 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -171.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.454233 (E_RNA) where: Base-Base interactions energy: -49.930 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.789 local terms energy: -120.735424 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: 9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -782.328422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.328422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.328422 (E_RNA) where: Base-Base interactions energy: -515.405 where: short stacking energy: -228.290 Base-Backbone interact. energy: -0.609 local terms energy: -266.315012 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -746.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.842477 (E_RNA) where: Base-Base interactions energy: -503.108 where: short stacking energy: -237.908 Base-Backbone interact. energy: 0.149 local terms energy: -243.883420 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -634.805287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.805287 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.579 local terms energy: -219.020904 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -591.271241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271241 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -170.745 Base-Backbone interact. energy: -1.183 local terms energy: -210.312177 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -45.708 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -547.805899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805899 (E_RNA) where: Base-Base interactions energy: -343.695 where: short stacking energy: -150.606 Base-Backbone interact. energy: 0.899 local terms energy: -205.009716 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -37.051 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -435.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.160123 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.067 local terms energy: -183.949132 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -249.189926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189926 (E_RNA) where: Base-Base interactions energy: -107.386 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.958 local terms energy: -140.846060 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -1.144 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -238.075820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.075820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.075820 (E_RNA) where: Base-Base interactions energy: -94.591 where: short stacking energy: -49.582 Base-Backbone interact. energy: 0.287 local terms energy: -143.772260 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: 17.134 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -216.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.005872 (E_RNA) where: Base-Base interactions energy: -90.407 where: short stacking energy: -55.099 Base-Backbone interact. energy: 2.790 local terms energy: -128.389378 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: 10.390 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -178.986799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.986799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.986799 (E_RNA) where: Base-Base interactions energy: -55.430 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.204 local terms energy: -123.351964 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: 9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -776.168067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.168067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.168067 (E_RNA) where: Base-Base interactions energy: -525.547 where: short stacking energy: -231.917 Base-Backbone interact. energy: -1.749 local terms energy: -248.871732 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -71.903 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -743.618892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.618892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.618892 (E_RNA) where: Base-Base interactions energy: -502.092 where: short stacking energy: -223.723 Base-Backbone interact. energy: -0.658 local terms energy: -240.869271 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -40.086 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -643.156484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.156484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.156484 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.509 local terms energy: -218.839258 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -62.801 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -594.614505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614505 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.970 local terms energy: -212.565632 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -44.607 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -596.227189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227189 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.492 local terms energy: -200.340302 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -481.991022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991022 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -146.052 Base-Backbone interact. energy: 0.253 local terms energy: -182.168681 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -234.529969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.529969 (E_RNA) where: Base-Base interactions energy: -104.732 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.451 local terms energy: -130.248499 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.806 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -230.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.944111 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -58.363 Base-Backbone interact. energy: -1.776 local terms energy: -125.143307 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -214.007018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007018 (E_RNA) where: Base-Base interactions energy: -65.252 where: short stacking energy: -54.709 Base-Backbone interact. energy: 1.687 local terms energy: -150.442707 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: 9.120 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -180.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.666712 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -62.079 Base-Backbone interact. energy: 1.557 local terms energy: -110.373514 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: 9.989 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: 110 Temperature: 0.900000 Total energy: -780.282022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.282022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.282022 (E_RNA) where: Base-Base interactions energy: -526.848 where: short stacking energy: -234.008 Base-Backbone interact. energy: 1.095 local terms energy: -254.528248 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -754.801299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.801299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.801299 (E_RNA) where: Base-Base interactions energy: -497.787 where: short stacking energy: -225.151 Base-Backbone interact. energy: -1.338 local terms energy: -255.675725 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -72.857 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -672.235202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235202 (E_RNA) where: Base-Base interactions energy: -452.498 where: short stacking energy: -205.290 Base-Backbone interact. energy: -1.974 local terms energy: -217.763513 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -56.846 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -565.248323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248323 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -162.934 Base-Backbone interact. energy: 0.642 local terms energy: -218.330103 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -43.890 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -578.704863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704863 (E_RNA) where: Base-Base interactions energy: -374.925 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.682 local terms energy: -203.097633 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.861171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.861171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861171 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.213 local terms energy: -187.467946 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -265.444139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.444139 (E_RNA) where: Base-Base interactions energy: -104.462 where: short stacking energy: -64.249 Base-Backbone interact. energy: 0.560 local terms energy: -161.541774 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: 0.857 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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -204.535448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.535448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.535448 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -68.738 Base-Backbone interact. energy: 0.488 local terms energy: -136.212365 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -214.290842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.290842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290842 (E_RNA) where: Base-Base interactions energy: -80.060 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.607 local terms energy: -133.624398 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -203.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.235289 (E_RNA) where: Base-Base interactions energy: -91.222 where: short stacking energy: -79.628 Base-Backbone interact. energy: 0.130 local terms energy: -112.143937 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -771.371328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.371328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.371328 (E_RNA) where: Base-Base interactions energy: -511.992 where: short stacking energy: -217.909 Base-Backbone interact. energy: 0.367 local terms energy: -259.746614 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -741.837615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.837615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.837615 (E_RNA) where: Base-Base interactions energy: -491.262 where: short stacking energy: -217.612 Base-Backbone interact. energy: -0.286 local terms energy: -250.289998 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -661.824058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.824058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824058 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -196.089 Base-Backbone interact. energy: -0.213 local terms energy: -218.223535 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -576.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375844 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -163.735 Base-Backbone interact. energy: -1.165 local terms energy: -194.247790 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -580.180387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180387 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -171.467 Base-Backbone interact. energy: 3.082 local terms energy: -199.583146 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -504.599070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.599070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599070 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.545 local terms energy: -182.582026 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.701 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: 111 Temperature: 1.200000 Total energy: -359.818240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818240 (E_RNA) where: Base-Base interactions energy: -207.998 where: short stacking energy: -110.294 Base-Backbone interact. energy: 0.105 local terms energy: -151.925342 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -28.336 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -219.290541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.290541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.290541 (E_RNA) where: Base-Base interactions energy: -96.459 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.365 local terms energy: -122.466337 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: 7.949 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: 111 Temperature: 1.300000 Total energy: -207.434892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.434892 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -52.832 Base-Backbone interact. energy: 1.319 local terms energy: -137.499153 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -5.727 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -184.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.070363 (E_RNA) where: Base-Base interactions energy: -55.995 where: short stacking energy: -44.073 Base-Backbone interact. energy: 2.914 local terms energy: -130.989564 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -20.275 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -772.234837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.234837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.234837 (E_RNA) where: Base-Base interactions energy: -513.521 where: short stacking energy: -223.195 Base-Backbone interact. energy: -0.389 local terms energy: -258.324257 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -71.757 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: 112 Temperature: 0.950000 Total energy: -743.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.299785 (E_RNA) where: Base-Base interactions energy: -501.190 where: short stacking energy: -213.498 Base-Backbone interact. energy: -1.274 local terms energy: -240.836293 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -659.738684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.738684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.738684 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -193.345 Base-Backbone interact. energy: -0.125 local terms energy: -231.074633 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -566.661322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661322 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -158.508 Base-Backbone interact. energy: -2.513 local terms energy: -196.708435 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -562.249397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249397 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -141.095 Base-Backbone interact. energy: -1.087 local terms energy: -198.773968 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -544.490725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490725 (E_RNA) where: Base-Base interactions energy: -343.136 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.966 local terms energy: -200.388744 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -48.168 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -244.955117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.955117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.955117 (E_RNA) where: Base-Base interactions energy: -91.191 where: short stacking energy: -78.267 Base-Backbone interact. energy: -2.621 local terms energy: -151.142803 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -371.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.988940 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -103.141 Base-Backbone interact. energy: 2.154 local terms energy: -160.562167 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -9.527 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -204.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.509558 (E_RNA) where: Base-Base interactions energy: -77.928 where: short stacking energy: -65.511 Base-Backbone interact. energy: 1.476 local terms energy: -128.058066 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: 5.654 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -198.565455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.565455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.565455 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -34.102 Base-Backbone interact. energy: -2.459 local terms energy: -128.751308 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -19.220 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -782.207826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.207826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.207826 (E_RNA) where: Base-Base interactions energy: -534.070 where: short stacking energy: -220.707 Base-Backbone interact. energy: -0.103 local terms energy: -248.034428 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -754.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.069678 (E_RNA) where: Base-Base interactions energy: -503.392 where: short stacking energy: -223.346 Base-Backbone interact. energy: -0.836 local terms energy: -249.841928 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -70.858 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -635.643971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.643971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.643971 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -187.913 Base-Backbone interact. energy: -0.516 local terms energy: -223.770147 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -601.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359584 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -177.876 Base-Backbone interact. energy: -1.619 local terms energy: -207.081770 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -542.659944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.659944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659944 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -145.891 Base-Backbone interact. energy: 0.676 local terms energy: -191.249477 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -543.167709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167709 (E_RNA) where: Base-Base interactions energy: -345.318 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.228 local terms energy: -197.622058 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -258.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.121988 (E_RNA) where: Base-Base interactions energy: -103.575 where: short stacking energy: -70.852 Base-Backbone interact. energy: -1.447 local terms energy: -153.099658 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -362.138204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.138204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.138204 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.830 local terms energy: -163.071139 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -26.678 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -209.801438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.801438 (E_RNA) where: Base-Base interactions energy: -74.851 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.511 local terms energy: -134.439053 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 1.682 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -198.342349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342349 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -35.982 Base-Backbone interact. energy: 2.764 local terms energy: -139.885717 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: 2.753 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -789.174465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.174465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.174465 (E_RNA) where: Base-Base interactions energy: -538.762 where: short stacking energy: -216.345 Base-Backbone interact. energy: -0.391 local terms energy: -250.021409 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -757.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.848052 (E_RNA) where: Base-Base interactions energy: -505.222 where: short stacking energy: -225.755 Base-Backbone interact. energy: -0.360 local terms energy: -252.265915 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -77.113 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -651.996486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.996486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.996486 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -182.471 Base-Backbone interact. energy: -0.748 local terms energy: -218.099095 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -612.992644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992644 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -188.600 Base-Backbone interact. energy: -0.877 local terms energy: -212.676726 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -58.665 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -540.688919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688919 (E_RNA) where: Base-Base interactions energy: -330.294 where: short stacking energy: -164.121 Base-Backbone interact. energy: -1.898 local terms energy: -208.496732 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -28.442 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -520.241034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241034 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -155.904 Base-Backbone interact. energy: -1.073 local terms energy: -181.146854 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -346.809524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.809524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.809524 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.383 local terms energy: -171.792938 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -222.739863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.739863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739863 (E_RNA) where: Base-Base interactions energy: -83.793 where: short stacking energy: -51.723 Base-Backbone interact. energy: 0.935 local terms energy: -139.882343 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -197.822103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.822103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.822103 (E_RNA) where: Base-Base interactions energy: -85.747 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.550 local terms energy: -111.525155 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 0.163 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -189.184061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.184061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.184061 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -44.783 Base-Backbone interact. energy: 0.293 local terms energy: -124.780509 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -784.264950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.264950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.264950 (E_RNA) where: Base-Base interactions energy: -544.871 where: short stacking energy: -220.697 Base-Backbone interact. energy: -0.625 local terms energy: -238.768434 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -754.916553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.916553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.916553 (E_RNA) where: Base-Base interactions energy: -507.126 where: short stacking energy: -226.433 Base-Backbone interact. energy: 0.138 local terms energy: -247.928568 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -647.935710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.935710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.935710 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -187.631 Base-Backbone interact. energy: 2.737 local terms energy: -230.468149 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -61.229 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -609.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594983 (E_RNA) where: Base-Base interactions energy: -385.287 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.065 local terms energy: -224.243746 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -54.978 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -552.824297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824297 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -165.245 Base-Backbone interact. energy: 0.268 local terms energy: -207.072108 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -49.850 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -519.729474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.729474 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -151.483 Base-Backbone interact. energy: 0.441 local terms energy: -186.326470 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -41.801 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -340.226753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.226753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.226753 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.333 local terms energy: -157.465241 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -200.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.592256 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -68.339 Base-Backbone interact. energy: 3.689 local terms energy: -128.564771 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: 4.571 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -198.280846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.280846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.280846 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.970 local terms energy: -127.603459 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -198.700686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700686 (E_RNA) where: Base-Base interactions energy: -73.558 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.009 local terms energy: -125.133364 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: 11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -792.970360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.970360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.970360 (E_RNA) where: Base-Base interactions energy: -539.161 where: short stacking energy: -218.898 Base-Backbone interact. energy: -0.999 local terms energy: -252.810145 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -761.823136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.823136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.823136 (E_RNA) where: Base-Base interactions energy: -509.383 where: short stacking energy: -219.730 Base-Backbone interact. energy: -0.084 local terms energy: -252.356397 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -72.114 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -648.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.018300 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.392 local terms energy: -226.062583 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -598.168836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168836 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -173.943 Base-Backbone interact. energy: -1.672 local terms energy: -208.789521 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -541.772616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.772616 (E_RNA) where: Base-Base interactions energy: -338.856 where: short stacking energy: -153.789 Base-Backbone interact. energy: -1.134 local terms energy: -201.782725 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -503.798013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.798013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798013 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -151.958 Base-Backbone interact. energy: -2.633 local terms energy: -185.695250 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.157 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -341.262484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.262484 (E_RNA) where: Base-Base interactions energy: -175.178 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.782 local terms energy: -165.301988 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -225.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.650542 (E_RNA) where: Base-Base interactions energy: -84.162 where: short stacking energy: -62.105 Base-Backbone interact. energy: -1.489 local terms energy: -140.000038 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: 0.217 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -203.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.164877 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -65.374 Base-Backbone interact. energy: 0.735 local terms energy: -132.901042 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -207.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916993 (E_RNA) where: Base-Base interactions energy: -60.467 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.509 local terms energy: -146.940608 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -7.350 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -775.559646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.559646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.559646 (E_RNA) where: Base-Base interactions energy: -519.727 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.918 local terms energy: -254.914405 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -72.217 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: 117 Temperature: 0.950000 Total energy: -755.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.057170 (E_RNA) where: Base-Base interactions energy: -510.007 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.947 local terms energy: -244.103411 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -657.062197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.062197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.062197 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.845 local terms energy: -230.541388 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -59.539 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -630.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.745442 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -188.587 Base-Backbone interact. energy: -0.514 local terms energy: -213.717897 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -55.594 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -543.421437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421437 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -168.326 Base-Backbone interact. energy: 0.788 local terms energy: -213.972524 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -492.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275621 (E_RNA) where: Base-Base interactions energy: -307.835 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.944 local terms energy: -183.496394 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -356.233443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233443 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.311 local terms energy: -164.906307 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -6.814 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: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -266.983394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.983394 (E_RNA) where: Base-Base interactions energy: -128.696 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.513 local terms energy: -137.774349 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -4.779 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -216.052711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.052711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.052711 (E_RNA) where: Base-Base interactions energy: -77.276 where: short stacking energy: -68.687 Base-Backbone interact. energy: 1.702 local terms energy: -140.478754 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -5.515 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -202.075573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.075573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075573 (E_RNA) where: Base-Base interactions energy: -59.953 where: short stacking energy: -57.905 Base-Backbone interact. energy: -0.130 local terms energy: -141.993261 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: 8.786 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -781.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.556834 (E_RNA) where: Base-Base interactions energy: -523.228 where: short stacking energy: -219.078 Base-Backbone interact. energy: -0.434 local terms energy: -257.895202 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -77.818 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: 118 Temperature: 0.950000 Total energy: -746.729638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.729638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.729638 (E_RNA) where: Base-Base interactions energy: -495.004 where: short stacking energy: -230.533 Base-Backbone interact. energy: -1.034 local terms energy: -250.691378 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -623.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.005343 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -167.007 Base-Backbone interact. energy: -2.801 local terms energy: -218.698609 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -628.168548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.168548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.168548 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -185.189 Base-Backbone interact. energy: -1.058 local terms energy: -228.466748 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -519.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.293877 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.881 local terms energy: -193.051375 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -44.751 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -498.564574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564574 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -144.021 Base-Backbone interact. energy: -1.055 local terms energy: -189.269822 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -313.067244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.067244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.067244 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -68.036 Base-Backbone interact. energy: -1.358 local terms energy: -154.050470 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -251.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.703580 (E_RNA) where: Base-Base interactions energy: -116.674 where: short stacking energy: -69.802 Base-Backbone interact. energy: -1.835 local terms energy: -133.194054 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -220.385093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.385093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.385093 (E_RNA) where: Base-Base interactions energy: -93.240 where: short stacking energy: -65.874 Base-Backbone interact. energy: 1.139 local terms energy: -128.283582 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: 0.787 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -191.116131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.116131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.116131 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.545 local terms energy: -119.428029 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -775.163804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.163804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.163804 (E_RNA) where: Base-Base interactions energy: -533.091 where: short stacking energy: -215.458 Base-Backbone interact. energy: -1.078 local terms energy: -240.994246 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -70.163 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -758.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053308 (E_RNA) where: Base-Base interactions energy: -510.469 where: short stacking energy: -226.762 Base-Backbone interact. energy: -1.144 local terms energy: -246.440356 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -622.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188369 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -175.474 Base-Backbone interact. energy: -1.059 local terms energy: -216.027795 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -54.095 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -625.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603054 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -175.026 Base-Backbone interact. energy: 2.469 local terms energy: -222.777883 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -56.902 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -534.618438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618438 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -166.522 Base-Backbone interact. energy: 3.346 local terms energy: -192.154318 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -349.774122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.774122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.774122 (E_RNA) where: Base-Base interactions energy: -154.764 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.342 local terms energy: -194.668641 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -514.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.137045 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -139.830 Base-Backbone interact. energy: -1.497 local terms energy: -194.642699 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -38.818 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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -256.810079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.810079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.810079 (E_RNA) where: Base-Base interactions energy: -119.306 where: short stacking energy: -53.683 Base-Backbone interact. energy: 1.459 local terms energy: -138.963030 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.235 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -193.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.730592 (E_RNA) where: Base-Base interactions energy: -75.935 where: short stacking energy: -41.652 Base-Backbone interact. energy: 2.129 local terms energy: -119.923880 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: 13.936 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: 119 Temperature: 1.350000 Total energy: -181.196821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.196821 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -38.742 Base-Backbone interact. energy: -0.806 local terms energy: -113.510147 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -778.218731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.218731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.218731 (E_RNA) where: Base-Base interactions energy: -527.544 where: short stacking energy: -218.584 Base-Backbone interact. energy: -1.626 local terms energy: -249.048379 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -76.107 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: 120 Temperature: 0.950000 Total energy: -750.177817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.177817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.177817 (E_RNA) where: Base-Base interactions energy: -501.563 where: short stacking energy: -224.533 Base-Backbone interact. energy: -1.288 local terms energy: -247.327615 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -74.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -654.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.292990 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -186.060 Base-Backbone interact. energy: 2.367 local terms energy: -228.433833 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -33.380 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -595.398936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398936 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.783 local terms energy: -210.682790 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -513.826384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826384 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -147.740 Base-Backbone interact. energy: -1.065 local terms energy: -200.966889 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -362.307061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.307061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.307061 (E_RNA) where: Base-Base interactions energy: -209.923 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.848 local terms energy: -151.536264 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -9.110 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -457.853614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853614 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -133.672 Base-Backbone interact. energy: -1.005 local terms energy: -184.632268 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -214.454412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.454412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.454412 (E_RNA) where: Base-Base interactions energy: -83.305 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.987 local terms energy: -130.162023 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 4.480 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -198.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.189975 (E_RNA) where: Base-Base interactions energy: -69.894 where: short stacking energy: -48.137 Base-Backbone interact. energy: 0.126 local terms energy: -128.422023 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -192.155518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.155518 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.313 local terms energy: -116.883405 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: 7.639 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -775.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.487163 (E_RNA) where: Base-Base interactions energy: -541.150 where: short stacking energy: -216.147 Base-Backbone interact. energy: -1.018 local terms energy: -233.319683 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -763.033311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.033311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.033311 (E_RNA) where: Base-Base interactions energy: -513.872 where: short stacking energy: -224.289 Base-Backbone interact. energy: -2.233 local terms energy: -246.929004 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -71.794 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -663.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.019480 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.865 local terms energy: -206.739300 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -557.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075584 (E_RNA) where: Base-Base interactions energy: -350.175 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.547 local terms energy: -206.354267 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -593.282602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282602 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -171.293 Base-Backbone interact. energy: -1.367 local terms energy: -226.384393 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -55.828 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -443.711081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.711081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711081 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -131.708 Base-Backbone interact. energy: -0.129 local terms energy: -173.393169 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -326.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.641548 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.418 local terms energy: -160.206825 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -25.149 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -275.448233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.448233 (E_RNA) where: Base-Base interactions energy: -118.957 where: short stacking energy: -77.962 Base-Backbone interact. energy: 0.202 local terms energy: -156.693189 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -7.375 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -197.896564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.896564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.896564 (E_RNA) where: Base-Base interactions energy: -62.238 where: short stacking energy: -42.719 Base-Backbone interact. energy: -1.557 local terms energy: -134.101301 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: 12.023 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -185.008799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.008799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.008799 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -68.539 Base-Backbone interact. energy: 1.526 local terms energy: -113.280214 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -4.722 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -768.839485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.839485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.839485 (E_RNA) where: Base-Base interactions energy: -509.744 where: short stacking energy: -212.806 Base-Backbone interact. energy: -1.679 local terms energy: -257.417243 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -42.272 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -757.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.887746 (E_RNA) where: Base-Base interactions energy: -507.095 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.561 local terms energy: -250.231888 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -69.955 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -621.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.216391 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -175.195 Base-Backbone interact. energy: 0.654 local terms energy: -208.037462 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -42.213 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -539.435572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435572 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.727 local terms energy: -189.526766 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -36.565 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -552.714901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714901 (E_RNA) where: Base-Base interactions energy: -357.189 where: short stacking energy: -149.188 Base-Backbone interact. energy: -1.011 local terms energy: -194.514745 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -432.810130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810130 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -115.983 Base-Backbone interact. energy: 0.405 local terms energy: -174.329104 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -25.257 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -321.382320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382320 (E_RNA) where: Base-Base interactions energy: -144.767 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.970 local terms energy: -175.645163 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -14.583 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -294.759260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.759260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.759260 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.488 local terms energy: -162.649658 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -186.926814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.926814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.926814 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -36.901 Base-Backbone interact. energy: -1.420 local terms energy: -137.302247 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: 8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -207.408224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.408224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.408224 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -44.803 Base-Backbone interact. energy: -1.841 local terms energy: -135.941070 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -0.880 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: 123 Temperature: 0.900000 Total energy: -768.820122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.820122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.820122 (E_RNA) where: Base-Base interactions energy: -510.566 where: short stacking energy: -231.289 Base-Backbone interact. energy: -0.613 local terms energy: -257.640405 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -752.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.129422 (E_RNA) where: Base-Base interactions energy: -501.882 where: short stacking energy: -212.733 Base-Backbone interact. energy: -1.001 local terms energy: -249.247233 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -661.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.986857 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -193.456 Base-Backbone interact. energy: -2.002 local terms energy: -234.258277 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.703421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703421 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -181.813 Base-Backbone interact. energy: -1.294 local terms energy: -210.295909 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -45.291 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.561489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561489 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -156.573 Base-Backbone interact. energy: -1.023 local terms energy: -205.339886 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -490.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.226097 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.563 local terms energy: -200.740031 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -46.351 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -340.067530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.067530 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -93.574 Base-Backbone interact. energy: -2.278 local terms energy: -174.046509 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -18.013 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -224.679992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.679992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.679992 (E_RNA) where: Base-Base interactions energy: -74.855 where: short stacking energy: -65.600 Base-Backbone interact. energy: -1.223 local terms energy: -148.602150 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -1.777 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -264.173871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.173871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.173871 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -62.347 Base-Backbone interact. energy: 0.029 local terms energy: -153.599105 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -200.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.344137 (E_RNA) where: Base-Base interactions energy: -65.275 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.576 local terms energy: -134.493160 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -18.863 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -761.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.962471 (E_RNA) where: Base-Base interactions energy: -507.934 where: short stacking energy: -223.801 Base-Backbone interact. energy: -0.171 local terms energy: -253.857655 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -76.465 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -763.705777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.705777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.705777 (E_RNA) where: Base-Base interactions energy: -511.642 where: short stacking energy: -219.986 Base-Backbone interact. energy: -0.144 local terms energy: -251.919804 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -78.399 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -651.074511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.074511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.074511 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -186.641 Base-Backbone interact. energy: -1.500 local terms energy: -232.188659 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -57.077 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -602.418730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418730 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -186.144 Base-Backbone interact. energy: -1.739 local terms energy: -205.969538 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -50.666 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -511.556586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.556586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556586 (E_RNA) where: Base-Base interactions energy: -329.630 where: short stacking energy: -153.215 Base-Backbone interact. energy: -1.644 local terms energy: -180.282227 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.837 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -461.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.876958 (E_RNA) where: Base-Base interactions energy: -284.455 where: short stacking energy: -124.015 Base-Backbone interact. energy: -1.003 local terms energy: -176.418646 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -341.236415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.236415 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.629 local terms energy: -166.646431 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -202.110633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.110633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.110633 (E_RNA) where: Base-Base interactions energy: -53.390 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.621 local terms energy: -148.099635 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -1.987 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -203.484490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.484490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.484490 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.717 local terms energy: -140.015002 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -7.527 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -181.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.608524 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.221 local terms energy: -121.730992 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.429 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -762.547854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.547854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.547854 (E_RNA) where: Base-Base interactions energy: -515.747 where: short stacking energy: -240.984 Base-Backbone interact. energy: -2.074 local terms energy: -244.726567 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -74.741 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -752.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.109485 (E_RNA) where: Base-Base interactions energy: -509.300 where: short stacking energy: -221.705 Base-Backbone interact. energy: -0.613 local terms energy: -242.196097 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -79.745 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -655.863771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.863771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.863771 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -190.022 Base-Backbone interact. energy: 0.143 local terms energy: -228.204934 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -54.997 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -600.857242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857242 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -170.857 Base-Backbone interact. energy: 0.226 local terms energy: -202.173535 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.040 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -510.208928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.208928 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -151.226 Base-Backbone interact. energy: -1.710 local terms energy: -200.737846 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -476.348176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.348176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348176 (E_RNA) where: Base-Base interactions energy: -300.636 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.725 local terms energy: -174.986762 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -404.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495007 (E_RNA) where: Base-Base interactions energy: -221.595 where: short stacking energy: -109.985 Base-Backbone interact. energy: 0.494 local terms energy: -183.393534 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -220.297831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.297831 (E_RNA) where: Base-Base interactions energy: -82.237 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.566 local terms energy: -137.494949 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -205.647456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.647456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.647456 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -63.180 Base-Backbone interact. energy: -0.957 local terms energy: -138.208171 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.291 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -196.961053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.961053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.961053 (E_RNA) where: Base-Base interactions energy: -61.347 where: short stacking energy: -52.476 Base-Backbone interact. energy: 3.469 local terms energy: -139.083124 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -12.947 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -776.908526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.908526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.908526 (E_RNA) where: Base-Base interactions energy: -513.662 where: short stacking energy: -219.375 Base-Backbone interact. energy: -0.892 local terms energy: -262.353742 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -78.638 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: 126 Temperature: 0.950000 Total energy: -740.632508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.632508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.632508 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -214.214 Base-Backbone interact. energy: -1.964 local terms energy: -244.155005 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -76.553 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -645.908968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.908968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908968 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -188.549 Base-Backbone interact. energy: 0.285 local terms energy: -215.931712 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -634.150509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.150509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.150509 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.906 local terms energy: -216.421436 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -47.757 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -491.826343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.826343 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.064 local terms energy: -182.590971 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.258 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -492.564930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.564930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564930 (E_RNA) where: Base-Base interactions energy: -318.543 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.185 local terms energy: -173.837142 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.854 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -366.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.978129 (E_RNA) where: Base-Base interactions energy: -197.050 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.674 local terms energy: -169.254275 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -210.743801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.743801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743801 (E_RNA) where: Base-Base interactions energy: -80.381 where: short stacking energy: -52.673 Base-Backbone interact. energy: -1.777 local terms energy: -128.585662 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: 2.655 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -193.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.075529 (E_RNA) where: Base-Base interactions energy: -58.888 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.300 local terms energy: -133.887542 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -188.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.427229 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.045 local terms energy: -120.870173 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -1.902 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -772.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.257194 (E_RNA) where: Base-Base interactions energy: -509.432 where: short stacking energy: -223.956 Base-Backbone interact. energy: 1.502 local terms energy: -264.327621 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -80.295 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -751.777835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.777835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.777835 (E_RNA) where: Base-Base interactions energy: -504.255 where: short stacking energy: -226.022 Base-Backbone interact. energy: -0.875 local terms energy: -246.648007 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -644.225505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.225505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.225505 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -194.414 Base-Backbone interact. energy: 0.740 local terms energy: -225.071403 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -60.491 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -612.582092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.582092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582092 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -168.046 Base-Backbone interact. energy: -1.069 local terms energy: -231.937228 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -57.875 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -473.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971902 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.550 local terms energy: -170.936321 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -503.293680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.293680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.293680 (E_RNA) where: Base-Base interactions energy: -313.214 where: short stacking energy: -137.751 Base-Backbone interact. energy: -1.287 local terms energy: -188.792966 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -440.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.312506 (E_RNA) where: Base-Base interactions energy: -277.566 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.872 local terms energy: -163.618812 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -227.595620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.595620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.595620 (E_RNA) where: Base-Base interactions energy: -82.490 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.616 local terms energy: -144.489608 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -2.691 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -217.577021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.577021 (E_RNA) where: Base-Base interactions energy: -92.583 where: short stacking energy: -68.299 Base-Backbone interact. energy: 4.514 local terms energy: -129.508632 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -183.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.194852 (E_RNA) where: Base-Base interactions energy: -47.711 where: short stacking energy: -39.524 Base-Backbone interact. energy: 0.763 local terms energy: -136.247714 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: 8.308 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: 128 Temperature: 0.900000 Total energy: -775.937594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.937594 (E_RNA) where: Base-Base interactions energy: -509.408 where: short stacking energy: -213.504 Base-Backbone interact. energy: -1.746 local terms energy: -264.783136 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -78.586 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -753.309898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.309898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.309898 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -216.944 Base-Backbone interact. energy: -0.421 local terms energy: -252.555200 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -633.696270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.696270 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -178.065 Base-Backbone interact. energy: -1.236 local terms energy: -217.007465 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -60.459 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -624.469587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.469587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.469587 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -180.703 Base-Backbone interact. energy: -1.480 local terms energy: -218.203260 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -476.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.219478 (E_RNA) where: Base-Base interactions energy: -282.894 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.739 local terms energy: -192.586580 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -478.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.604837 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.491 local terms energy: -176.620497 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -22.189 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -412.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.318349 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.380 local terms energy: -171.564171 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -33.084 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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -211.223622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.223622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.223622 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -40.563 Base-Backbone interact. energy: 1.745 local terms energy: -141.542930 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: 3.682 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -205.592122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.592122 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -50.354 Base-Backbone interact. energy: -0.365 local terms energy: -137.988312 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: 6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -193.453150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.453150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.453150 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -48.003 Base-Backbone interact. energy: 0.995 local terms energy: -133.215785 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -782.148982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.148982 (E_RNA) where: Base-Base interactions energy: -528.401 where: short stacking energy: -233.711 Base-Backbone interact. energy: -2.928 local terms energy: -250.819893 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -74.332 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -780.938832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.938832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.938832 (E_RNA) where: Base-Base interactions energy: -516.193 where: short stacking energy: -219.149 Base-Backbone interact. energy: -1.524 local terms energy: -263.221976 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -76.132 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -645.930076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.930076 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -192.037 Base-Backbone interact. energy: 1.053 local terms energy: -235.072072 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -60.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -622.160445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.160445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160445 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -177.336 Base-Backbone interact. energy: -1.053 local terms energy: -212.197630 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -493.844491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.844491 (E_RNA) where: Base-Base interactions energy: -295.475 where: short stacking energy: -144.925 Base-Backbone interact. energy: 0.326 local terms energy: -198.695457 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -41.242 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -429.430617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.430617 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.670 local terms energy: -186.491990 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -30.715 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -435.615421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.615421 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -109.734 Base-Backbone interact. energy: 3.734 local terms energy: -172.411529 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -22.083 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -216.152245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.152245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152245 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.291 local terms energy: -119.525383 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -1.473 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -193.553075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.553075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.553075 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -59.125 Base-Backbone interact. energy: -1.184 local terms energy: -121.428468 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: 7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -189.873581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.873581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.873581 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -52.358 Base-Backbone interact. energy: 0.348 local terms energy: -135.612136 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -759.895190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.895190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.895190 (E_RNA) where: Base-Base interactions energy: -520.007 where: short stacking energy: -217.363 Base-Backbone interact. energy: -0.144 local terms energy: -239.744198 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -754.818211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.818211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.818211 (E_RNA) where: Base-Base interactions energy: -501.466 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.035 local terms energy: -253.316611 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -75.033 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -646.704863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.704863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.704863 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -182.565 Base-Backbone interact. energy: -1.616 local terms energy: -224.489658 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -51.968 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -628.130563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.130563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.130563 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -174.785 Base-Backbone interact. energy: 0.256 local terms energy: -215.170235 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -55.034 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -473.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.945174 (E_RNA) where: Base-Base interactions energy: -285.199 where: short stacking energy: -140.250 Base-Backbone interact. energy: 0.670 local terms energy: -189.416282 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -443.505799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.505799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505799 (E_RNA) where: Base-Base interactions energy: -283.416 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.547 local terms energy: -159.542356 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -25.190 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -428.183330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.183330 (E_RNA) where: Base-Base interactions energy: -247.740 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.551 local terms energy: -179.891874 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -235.637965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.637965 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.453 local terms energy: -134.487809 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -2.463 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -197.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.050511 (E_RNA) where: Base-Base interactions energy: -75.368 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.486 local terms energy: -121.196538 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -4.597 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -183.044909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.044909 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -41.214 Base-Backbone interact. energy: -0.305 local terms energy: -116.993051 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.492 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -772.791182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.791182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.791182 (E_RNA) where: Base-Base interactions energy: -504.023 where: short stacking energy: -222.305 Base-Backbone interact. energy: 0.726 local terms energy: -269.493916 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -77.376 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -759.666543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.666543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.666543 (E_RNA) where: Base-Base interactions energy: -521.787 where: short stacking energy: -215.345 Base-Backbone interact. energy: -0.327 local terms energy: -237.552578 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -639.449751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.449751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.449751 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -183.830 Base-Backbone interact. energy: -0.407 local terms energy: -228.972018 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -60.761 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -630.659495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.659495 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -177.561 Base-Backbone interact. energy: 1.424 local terms energy: -225.073464 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -496.321267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.321267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321267 (E_RNA) where: Base-Base interactions energy: -306.552 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.308 local terms energy: -190.076453 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -41.885 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -456.732756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.732756 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -143.297 Base-Backbone interact. energy: -1.067 local terms energy: -184.343649 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -30.815 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -412.020256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.020256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.020256 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.464 local terms energy: -166.465820 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -20.245 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -211.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209024 (E_RNA) where: Base-Base interactions energy: -82.105 where: short stacking energy: -68.895 Base-Backbone interact. energy: 3.063 local terms energy: -132.166486 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -4.389 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -192.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.601711 (E_RNA) where: Base-Base interactions energy: -78.503 where: short stacking energy: -56.520 Base-Backbone interact. energy: 1.067 local terms energy: -115.165960 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: 14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -186.250116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250116 (E_RNA) where: Base-Base interactions energy: -60.773 where: short stacking energy: -51.426 Base-Backbone interact. energy: 0.583 local terms energy: -126.060959 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: 6.327 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -760.114085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.114085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.114085 (E_RNA) where: Base-Base interactions energy: -513.021 where: short stacking energy: -226.175 Base-Backbone interact. energy: -0.177 local terms energy: -246.917042 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -34.019 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -760.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.796927 (E_RNA) where: Base-Base interactions energy: -513.337 where: short stacking energy: -212.410 Base-Backbone interact. energy: -0.267 local terms energy: -247.193603 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -629.816611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.816611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.816611 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -191.343 Base-Backbone interact. energy: -1.256 local terms energy: -196.879943 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -61.448 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -630.751558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.751558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.751558 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.886 local terms energy: -199.525697 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -508.881915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.881915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.881915 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.759 local terms energy: -177.937122 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -44.008 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -424.615942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.615942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.615942 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -119.928 Base-Backbone interact. energy: -1.454 local terms energy: -169.775509 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -22.165 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: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -433.395967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.395967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.395967 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.211 local terms energy: -186.174305 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -210.140352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.140352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.140352 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.955 local terms energy: -133.229851 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: 1.038 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -213.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.146116 (E_RNA) where: Base-Base interactions energy: -65.346 where: short stacking energy: -54.577 Base-Backbone interact. energy: -1.733 local terms energy: -146.067710 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -182.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.380254 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -53.849 Base-Backbone interact. energy: -2.174 local terms energy: -116.716069 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: 4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -764.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.270596 (E_RNA) where: Base-Base interactions energy: -523.212 where: short stacking energy: -236.685 Base-Backbone interact. energy: -0.467 local terms energy: -240.591943 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -78.277 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -752.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.552076 (E_RNA) where: Base-Base interactions energy: -504.802 where: short stacking energy: -206.682 Base-Backbone interact. energy: -0.284 local terms energy: -247.467009 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -647.740926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.740926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.740926 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -196.590 Base-Backbone interact. energy: 3.125 local terms energy: -220.563600 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -615.719849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.719849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.719849 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -168.353 Base-Backbone interact. energy: -1.802 local terms energy: -201.805943 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -519.966653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966653 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -139.129 Base-Backbone interact. energy: -1.393 local terms energy: -204.784097 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -469.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.005606 (E_RNA) where: Base-Base interactions energy: -276.745 where: short stacking energy: -131.502 Base-Backbone interact. energy: -1.092 local terms energy: -191.168999 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -38.276 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -444.634373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.634373 (E_RNA) where: Base-Base interactions energy: -287.039 where: short stacking energy: -129.856 Base-Backbone interact. energy: 0.278 local terms energy: -157.873775 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -218.347283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.347283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.347283 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -65.607 Base-Backbone interact. energy: 1.979 local terms energy: -150.504608 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -193.034928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.034928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.034928 (E_RNA) where: Base-Base interactions energy: -50.527 where: short stacking energy: -39.420 Base-Backbone interact. energy: -1.188 local terms energy: -141.319462 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: 8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -181.779679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.779679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.779679 (E_RNA) where: Base-Base interactions energy: -66.454 where: short stacking energy: -52.830 Base-Backbone interact. energy: 0.114 local terms energy: -115.439322 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: 1.524 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -759.702284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.702284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.702284 (E_RNA) where: Base-Base interactions energy: -508.579 where: short stacking energy: -221.733 Base-Backbone interact. energy: -1.140 local terms energy: -249.983867 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -73.368 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: 134 Temperature: 0.950000 Total energy: -764.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.626748 (E_RNA) where: Base-Base interactions energy: -509.302 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.498 local terms energy: -254.827388 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -76.366 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -658.478501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.478501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.478501 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -186.185 Base-Backbone interact. energy: 1.219 local terms energy: -228.040340 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -624.828466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.828466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.828466 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.347 local terms energy: -219.866386 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -58.440 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -502.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699339 (E_RNA) where: Base-Base interactions energy: -302.698 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.172 local terms energy: -200.173273 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -428.787843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.787843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.787843 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.321 local terms energy: -171.359128 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -19.313 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -443.608138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.608138 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.380 local terms energy: -168.443969 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -225.731363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.731363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.731363 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -57.780 Base-Backbone interact. energy: -1.731 local terms energy: -159.723461 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -219.451963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.451963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451963 (E_RNA) where: Base-Base interactions energy: -66.867 where: short stacking energy: -59.030 Base-Backbone interact. energy: 2.996 local terms energy: -155.581094 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -10.506 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -191.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.108725 (E_RNA) where: Base-Base interactions energy: -67.753 where: short stacking energy: -44.815 Base-Backbone interact. energy: -0.872 local terms energy: -122.484173 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: 11.310 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -750.307983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.307983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.307983 (E_RNA) where: Base-Base interactions energy: -506.990 where: short stacking energy: -220.002 Base-Backbone interact. energy: 0.039 local terms energy: -243.357741 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -759.371129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.371129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.371129 (E_RNA) where: Base-Base interactions energy: -501.507 where: short stacking energy: -218.311 Base-Backbone interact. energy: -1.423 local terms energy: -256.441435 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -74.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -651.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416504 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -176.684 Base-Backbone interact. energy: -1.130 local terms energy: -221.293749 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -623.465996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.465996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.465996 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -191.227 Base-Backbone interact. energy: -0.751 local terms energy: -222.345506 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -513.200614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.200614 (E_RNA) where: Base-Base interactions energy: -305.403 where: short stacking energy: -135.791 Base-Backbone interact. energy: -1.863 local terms energy: -205.934201 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -37.265 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -480.417731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.417731 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -147.133 Base-Backbone interact. energy: -1.198 local terms energy: -183.647718 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -41.806 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -400.818961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.818961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818961 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.796 local terms energy: -181.236853 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -26.508 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -299.315283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315283 (E_RNA) where: Base-Base interactions energy: -167.929 where: short stacking energy: -71.650 Base-Backbone interact. energy: 0.210 local terms energy: -131.596348 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -203.045167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.045167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045167 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -62.691 Base-Backbone interact. energy: 0.053 local terms energy: -130.598373 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 1.355 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -175.936304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.936304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.936304 (E_RNA) where: Base-Base interactions energy: -64.458 where: short stacking energy: -55.425 Base-Backbone interact. energy: 0.827 local terms energy: -112.304903 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: 13.218 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -749.318497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.318497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.318497 (E_RNA) where: Base-Base interactions energy: -487.662 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.478 local terms energy: -261.178953 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -759.737356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.737356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.737356 (E_RNA) where: Base-Base interactions energy: -492.049 where: short stacking energy: -220.469 Base-Backbone interact. energy: -0.744 local terms energy: -266.944119 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -660.947742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.947742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.947742 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -180.266 Base-Backbone interact. energy: -0.594 local terms energy: -232.609773 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -619.620097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.620097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.620097 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -170.177 Base-Backbone interact. energy: -1.128 local terms energy: -199.063523 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -496.433411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433411 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.698 local terms energy: -211.675518 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -46.921 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -484.472410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472410 (E_RNA) where: Base-Base interactions energy: -300.620 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.663 local terms energy: -183.189942 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -34.518 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -376.483168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483168 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -89.718 Base-Backbone interact. energy: 0.127 local terms energy: -148.775741 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -279.331917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.331917 (E_RNA) where: Base-Base interactions energy: -127.498 where: short stacking energy: -63.047 Base-Backbone interact. energy: 0.088 local terms energy: -151.921810 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -9.563 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -193.852402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.852402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852402 (E_RNA) where: Base-Base interactions energy: -59.460 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.754 local terms energy: -133.638235 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -1.478 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -185.809072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.809072 (E_RNA) where: Base-Base interactions energy: -63.004 where: short stacking energy: -55.194 Base-Backbone interact. energy: 0.120 local terms energy: -122.924933 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: 3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -756.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.904119 (E_RNA) where: Base-Base interactions energy: -503.346 where: short stacking energy: -221.586 Base-Backbone interact. energy: -0.512 local terms energy: -253.046510 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -73.111 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -758.675846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.675846 (E_RNA) where: Base-Base interactions energy: -508.920 where: short stacking energy: -235.257 Base-Backbone interact. energy: -1.376 local terms energy: -248.379595 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -78.007 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -666.152775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.152775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.152775 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -180.782 Base-Backbone interact. energy: 0.243 local terms energy: -231.909701 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -62.459 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -619.884519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.884519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884519 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -174.230 Base-Backbone interact. energy: 0.986 local terms energy: -209.159463 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -50.354 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -499.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604698 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.628 local terms energy: -198.144463 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -44.979 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -522.650892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650892 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.546 local terms energy: -191.654976 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -38.385 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -404.422393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422393 (E_RNA) where: Base-Base interactions energy: -254.207 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.037 local terms energy: -150.177888 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -211.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.811193 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.496 local terms energy: -146.671755 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -216.128401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128401 (E_RNA) where: Base-Base interactions energy: -81.869 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.334 local terms energy: -133.925924 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -4.777 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -191.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.839325 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.567 local terms energy: -127.287179 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -26.042 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -767.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.685536 (E_RNA) where: Base-Base interactions energy: -516.182 where: short stacking energy: -222.876 Base-Backbone interact. energy: -1.393 local terms energy: -250.110125 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -72.692 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -745.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.457308 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -215.762 Base-Backbone interact. energy: -0.820 local terms energy: -256.903196 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -76.681 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -664.186493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.186493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.186493 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -188.072 Base-Backbone interact. energy: -1.404 local terms energy: -233.640041 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -60.173 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -632.091055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.091055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091055 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -176.587 Base-Backbone interact. energy: 0.247 local terms energy: -210.277256 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.455 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -521.866117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866117 (E_RNA) where: Base-Base interactions energy: -319.343 where: short stacking energy: -149.553 Base-Backbone interact. energy: 0.109 local terms energy: -202.632248 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -35.813 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -470.905767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.905767 (E_RNA) where: Base-Base interactions energy: -298.104 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.805 local terms energy: -171.997431 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -29.497 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -391.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920838 (E_RNA) where: Base-Base interactions energy: -230.794 where: short stacking energy: -96.883 Base-Backbone interact. energy: 2.555 local terms energy: -163.682453 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -206.004066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.004066 (E_RNA) where: Base-Base interactions energy: -67.136 where: short stacking energy: -66.132 Base-Backbone interact. energy: -1.262 local terms energy: -137.605500 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: 1.207 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: 138 Temperature: 1.300000 Total energy: -202.867941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.867941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.867941 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.401 local terms energy: -135.091654 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: 3.773 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -204.102663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.102663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.102663 (E_RNA) where: Base-Base interactions energy: -67.100 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.106 local terms energy: -136.897162 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -5.738 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -769.352703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.352703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.352703 (E_RNA) where: Base-Base interactions energy: -512.780 where: short stacking energy: -225.203 Base-Backbone interact. energy: -1.053 local terms energy: -255.520087 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -737.448421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.448421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.448421 (E_RNA) where: Base-Base interactions energy: -492.607 where: short stacking energy: -220.535 Base-Backbone interact. energy: -0.681 local terms energy: -244.160844 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -653.622548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.622548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.622548 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.663 local terms energy: -221.498484 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -60.694 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -636.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.306300 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -177.383 Base-Backbone interact. energy: 1.721 local terms energy: -229.026751 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -488.494261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494261 (E_RNA) where: Base-Base interactions energy: -305.542 where: short stacking energy: -155.201 Base-Backbone interact. energy: 0.296 local terms energy: -183.248190 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -32.712 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -431.959036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.959036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.959036 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -129.107 Base-Backbone interact. energy: -1.188 local terms energy: -183.988763 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -407.768369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.768369 (E_RNA) where: Base-Base interactions energy: -229.144 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.778 local terms energy: -177.846058 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -208.452278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.452278 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -42.056 Base-Backbone interact. energy: -0.302 local terms energy: -154.937106 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -203.694063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.694063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694063 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.299 local terms energy: -123.265668 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -2.062 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -187.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.781463 (E_RNA) where: Base-Base interactions energy: -82.517 where: short stacking energy: -44.285 Base-Backbone interact. energy: 2.032 local terms energy: -107.296263 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 3.995 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -758.623189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.623189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.623189 (E_RNA) where: Base-Base interactions energy: -499.597 where: short stacking energy: -219.029 Base-Backbone interact. energy: -1.472 local terms energy: -257.553400 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -753.067534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.067534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.067534 (E_RNA) where: Base-Base interactions energy: -501.325 where: short stacking energy: -217.471 Base-Backbone interact. energy: -0.930 local terms energy: -250.812897 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -74.556 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -655.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.991782 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -184.140 Base-Backbone interact. energy: -0.016 local terms energy: -229.407351 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -58.636 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -628.040434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.040434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.040434 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.515 local terms energy: -224.458170 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -62.651 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -518.301392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301392 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -145.456 Base-Backbone interact. energy: 0.545 local terms energy: -178.747753 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -459.071883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071883 (E_RNA) where: Base-Base interactions energy: -275.029 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.339 local terms energy: -183.703534 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -23.405 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -378.424084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.424084 (E_RNA) where: Base-Base interactions energy: -216.333 where: short stacking energy: -113.673 Base-Backbone interact. energy: -2.301 local terms energy: -159.789869 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -16.219 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -205.348565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.348565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.348565 (E_RNA) where: Base-Base interactions energy: -82.092 where: short stacking energy: -61.880 Base-Backbone interact. energy: 4.245 local terms energy: -127.501056 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: 1.796 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -210.398391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.398391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.398391 (E_RNA) where: Base-Base interactions energy: -80.434 where: short stacking energy: -58.349 Base-Backbone interact. energy: -1.065 local terms energy: -128.899147 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -1.652 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -185.784908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.784908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.784908 (E_RNA) where: Base-Base interactions energy: -62.447 where: short stacking energy: -58.761 Base-Backbone interact. energy: 2.798 local terms energy: -126.136199 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -1.848 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -768.382765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.382765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.382765 (E_RNA) where: Base-Base interactions energy: -502.922 where: short stacking energy: -223.059 Base-Backbone interact. energy: -1.107 local terms energy: -264.354264 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -71.229 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -765.544288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.544288 (E_RNA) where: Base-Base interactions energy: -502.437 where: short stacking energy: -226.645 Base-Backbone interact. energy: -0.812 local terms energy: -262.295404 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -80.418 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -645.377791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.377791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.377791 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -197.633 Base-Backbone interact. energy: -0.759 local terms energy: -219.645715 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -631.617808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.617808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.617808 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -190.800 Base-Backbone interact. energy: 1.401 local terms energy: -219.959045 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -521.410644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410644 (E_RNA) where: Base-Base interactions energy: -350.060 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.656 local terms energy: -170.694460 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -22.773 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -428.152398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152398 (E_RNA) where: Base-Base interactions energy: -269.979 where: short stacking energy: -123.385 Base-Backbone interact. energy: -1.835 local terms energy: -156.338476 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -25.812 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -382.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.597064 (E_RNA) where: Base-Base interactions energy: -227.665 where: short stacking energy: -93.603 Base-Backbone interact. energy: -1.547 local terms energy: -153.385173 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -235.338767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.338767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338767 (E_RNA) where: Base-Base interactions energy: -67.126 where: short stacking energy: -65.187 Base-Backbone interact. energy: 0.131 local terms energy: -168.343733 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -208.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125891 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -48.202 Base-Backbone interact. energy: 2.449 local terms energy: -136.432129 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -1.363 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -179.391452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.391452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.391452 (E_RNA) where: Base-Base interactions energy: -50.355 where: short stacking energy: -47.827 Base-Backbone interact. energy: -1.121 local terms energy: -127.915404 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: 11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -768.240948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.240948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.240948 (E_RNA) where: Base-Base interactions energy: -508.375 where: short stacking energy: -223.960 Base-Backbone interact. energy: -0.886 local terms energy: -258.979717 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -766.824958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.824958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.824958 (E_RNA) where: Base-Base interactions energy: -498.851 where: short stacking energy: -226.399 Base-Backbone interact. energy: 0.754 local terms energy: -268.728068 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -75.162 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -627.119419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.119419 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -177.194 Base-Backbone interact. energy: -2.020 local terms energy: -217.925516 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -41.284 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -621.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.629054 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.364 local terms energy: -216.511466 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -458.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063069 (E_RNA) where: Base-Base interactions energy: -277.913 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.740 local terms energy: -179.410956 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -20.193 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -504.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278266 (E_RNA) where: Base-Base interactions energy: -317.359 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.811 local terms energy: -186.108104 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -38.727 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -418.924240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.924240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.924240 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -122.848 Base-Backbone interact. energy: 1.900 local terms energy: -166.599812 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -215.177564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177564 (E_RNA) where: Base-Base interactions energy: -69.929 where: short stacking energy: -56.051 Base-Backbone interact. energy: -1.463 local terms energy: -143.785674 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: 4.289 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -194.033067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.033067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.033067 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -62.477 Base-Backbone interact. energy: 0.976 local terms energy: -128.915559 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -2.424 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -192.481472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.481472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.481472 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -44.476 Base-Backbone interact. energy: 3.960 local terms energy: -95.077349 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: 16.056 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: 143 Temperature: 0.900000 Total energy: -766.825512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.825512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.825512 (E_RNA) where: Base-Base interactions energy: -509.017 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.359 local terms energy: -257.449805 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -77.124 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -778.260543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.260543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.260543 (E_RNA) where: Base-Base interactions energy: -519.231 where: short stacking energy: -223.787 Base-Backbone interact. energy: 0.037 local terms energy: -259.066996 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -78.569 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -642.299480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.299480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.299480 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -182.937 Base-Backbone interact. energy: -1.209 local terms energy: -225.366794 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -58.341 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -631.213112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.213112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.213112 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -170.743 Base-Backbone interact. energy: -1.190 local terms energy: -213.894120 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -52.015 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: 143 Temperature: 1.100000 Total energy: -446.780453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.780453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.780453 (E_RNA) where: Base-Base interactions energy: -288.346 where: short stacking energy: -120.735 Base-Backbone interact. energy: 1.025 local terms energy: -159.460151 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -27.343 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -485.804786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.804786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804786 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -131.332 Base-Backbone interact. energy: 0.452 local terms energy: -175.145061 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -390.559440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559440 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -115.925 Base-Backbone interact. energy: 0.583 local terms energy: -172.867266 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -237.363857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363857 (E_RNA) where: Base-Base interactions energy: -100.584 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.892 local terms energy: -135.888068 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -200.869321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.869321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.869321 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -64.260 Base-Backbone interact. energy: 0.856 local terms energy: -135.907489 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: 2.267 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -180.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.728275 (E_RNA) where: Base-Base interactions energy: -45.762 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.542 local terms energy: -134.423347 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: 5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -772.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.795479 (E_RNA) where: Base-Base interactions energy: -515.910 where: short stacking energy: -219.128 Base-Backbone interact. energy: -0.808 local terms energy: -256.076915 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -73.551 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -753.831136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.831136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.831136 (E_RNA) where: Base-Base interactions energy: -508.442 where: short stacking energy: -217.864 Base-Backbone interact. energy: -0.946 local terms energy: -244.443854 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -644.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.547856 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -195.222 Base-Backbone interact. energy: -0.548 local terms energy: -224.791826 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -629.699620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699620 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -201.972 Base-Backbone interact. energy: -0.512 local terms energy: -207.081424 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -500.405441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.405441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405441 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.168 local terms energy: -207.422293 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -42.868 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -444.484095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.484095 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -125.225 Base-Backbone interact. energy: -1.154 local terms energy: -180.419075 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -427.082539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.082539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.082539 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.315 local terms energy: -179.596812 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -225.397909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397909 (E_RNA) where: Base-Base interactions energy: -75.501 where: short stacking energy: -60.462 Base-Backbone interact. energy: 0.406 local terms energy: -150.302856 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -189.807777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.807777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.807777 (E_RNA) where: Base-Base interactions energy: -63.285 where: short stacking energy: -55.412 Base-Backbone interact. energy: 0.860 local terms energy: -127.383251 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -193.376133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.376133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.376133 (E_RNA) where: Base-Base interactions energy: -68.673 where: short stacking energy: -42.996 Base-Backbone interact. energy: 0.078 local terms energy: -124.781210 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 10.504 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -786.329355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.329355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.329355 (E_RNA) where: Base-Base interactions energy: -530.705 where: short stacking energy: -231.842 Base-Backbone interact. energy: 1.286 local terms energy: -256.909813 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -76.247 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -747.995474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.995474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.995474 (E_RNA) where: Base-Base interactions energy: -498.968 where: short stacking energy: -226.244 Base-Backbone interact. energy: -1.414 local terms energy: -247.613773 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -633.247327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.247327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247327 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -182.954 Base-Backbone interact. energy: 0.334 local terms energy: -227.718695 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -53.784 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -629.831493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.831493 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -174.674 Base-Backbone interact. energy: -1.527 local terms energy: -214.668761 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -55.140 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -512.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.448228 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -135.091 Base-Backbone interact. energy: -1.065 local terms energy: -183.494711 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -442.352161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.352161 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -124.553 Base-Backbone interact. energy: -1.723 local terms energy: -182.105148 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -422.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.529710 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.594 local terms energy: -171.428728 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -34.804 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -212.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.326095 (E_RNA) where: Base-Base interactions energy: -90.084 where: short stacking energy: -61.235 Base-Backbone interact. energy: 0.968 local terms energy: -123.209492 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.448 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -194.763574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.763574 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.130 local terms energy: -140.610868 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -0.230 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -194.175966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.175966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.175966 (E_RNA) where: Base-Base interactions energy: -69.027 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.590 local terms energy: -124.559233 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -765.122717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.122717 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -229.262 Base-Backbone interact. energy: -0.593 local terms energy: -256.713949 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -775.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.309796 (E_RNA) where: Base-Base interactions energy: -521.485 where: short stacking energy: -228.506 Base-Backbone interact. energy: -1.646 local terms energy: -252.178635 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -640.048911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.048911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.048911 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.209 local terms energy: -236.218913 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -32.872 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -599.461695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461695 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.630 local terms energy: -207.485346 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -57.666 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -508.957112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.957112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957112 (E_RNA) where: Base-Base interactions energy: -323.157 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.688 local terms energy: -185.111774 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -39.706 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -443.221476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221476 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -119.010 Base-Backbone interact. energy: -3.382 local terms energy: -181.240280 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -26.532 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -408.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058557 (E_RNA) where: Base-Base interactions energy: -254.237 where: short stacking energy: -108.290 Base-Backbone interact. energy: -1.364 local terms energy: -152.457556 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -240.695831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.695831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.695831 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -65.881 Base-Backbone interact. energy: 0.411 local terms energy: -149.357896 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -202.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.128160 (E_RNA) where: Base-Base interactions energy: -75.974 where: short stacking energy: -56.743 Base-Backbone interact. energy: -0.723 local terms energy: -125.430967 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: 9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -192.553541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.553541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.553541 (E_RNA) where: Base-Base interactions energy: -66.369 where: short stacking energy: -51.059 Base-Backbone interact. energy: -1.402 local terms energy: -124.782031 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -770.358842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.358842 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -225.580 Base-Backbone interact. energy: -0.297 local terms energy: -254.460403 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -75.027 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -763.551175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.551175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.551175 (E_RNA) where: Base-Base interactions energy: -510.914 where: short stacking energy: -235.033 Base-Backbone interact. energy: -0.029 local terms energy: -252.608491 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -79.654 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -654.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.504476 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.427 local terms energy: -229.433769 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.578969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578969 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -170.579 Base-Backbone interact. energy: 0.145 local terms energy: -217.032149 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -49.895 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -513.846230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846230 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -148.077 Base-Backbone interact. energy: -1.442 local terms energy: -180.971360 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -36.550 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -451.787955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.787955 (E_RNA) where: Base-Base interactions energy: -289.860 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.605 local terms energy: -161.323183 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -409.723294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723294 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -118.179 Base-Backbone interact. energy: -1.632 local terms energy: -162.508947 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -214.505798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.505798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.505798 (E_RNA) where: Base-Base interactions energy: -99.339 where: short stacking energy: -63.884 Base-Backbone interact. energy: 0.547 local terms energy: -115.713278 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: 10.215 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: 147 Temperature: 1.300000 Total energy: -193.222125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222125 (E_RNA) where: Base-Base interactions energy: -72.165 where: short stacking energy: -50.167 Base-Backbone interact. energy: 0.580 local terms energy: -121.637209 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: 5.294 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -188.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.701964 (E_RNA) where: Base-Base interactions energy: -50.291 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.786 local terms energy: -137.625384 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -764.487576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.487576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.487576 (E_RNA) where: Base-Base interactions energy: -511.231 where: short stacking energy: -214.833 Base-Backbone interact. energy: -0.572 local terms energy: -252.684907 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -765.042606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.042606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.042606 (E_RNA) where: Base-Base interactions energy: -513.975 where: short stacking energy: -223.718 Base-Backbone interact. energy: -0.870 local terms energy: -250.197206 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -78.852 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -643.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.475682 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.565 local terms energy: -221.447780 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -59.388 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -626.732919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.732919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.732919 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.359 local terms energy: -210.761311 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -28.569 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -544.302156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.302156 (E_RNA) where: Base-Base interactions energy: -352.395 where: short stacking energy: -159.465 Base-Backbone interact. energy: -3.453 local terms energy: -188.454161 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -39.807 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -451.231858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.231858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.231858 (E_RNA) where: Base-Base interactions energy: -272.168 where: short stacking energy: -128.418 Base-Backbone interact. energy: -1.315 local terms energy: -177.748596 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -21.110 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -438.420509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420509 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -125.057 Base-Backbone interact. energy: 0.306 local terms energy: -174.117831 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -207.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.209459 (E_RNA) where: Base-Base interactions energy: -68.512 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.803 local terms energy: -137.893699 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -203.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461200 (E_RNA) where: Base-Base interactions energy: -68.302 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.954 local terms energy: -134.204766 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: 6.568 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -182.923939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.923939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.923939 (E_RNA) where: Base-Base interactions energy: -64.534 where: short stacking energy: -43.694 Base-Backbone interact. energy: -0.306 local terms energy: -118.083148 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: 5.574 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -762.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.427702 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -227.267 Base-Backbone interact. energy: -0.464 local terms energy: -246.949102 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -769.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.318983 (E_RNA) where: Base-Base interactions energy: -509.459 where: short stacking energy: -225.911 Base-Backbone interact. energy: -0.799 local terms energy: -259.060789 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -79.375 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -629.536902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.536902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.536902 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.589 local terms energy: -227.153107 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -584.703675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703675 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -153.340 Base-Backbone interact. energy: 0.088 local terms energy: -223.692079 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -54.236 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: 149 Temperature: 1.100000 Total energy: -515.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.625586 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -141.836 Base-Backbone interact. energy: -1.687 local terms energy: -177.458990 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.117 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -471.239958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.239958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.239958 (E_RNA) where: Base-Base interactions energy: -271.536 where: short stacking energy: -140.794 Base-Backbone interact. energy: -1.206 local terms energy: -198.497228 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -41.079 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -431.317775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.317775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.317775 (E_RNA) where: Base-Base interactions energy: -263.779 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.871 local terms energy: -166.668443 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -214.597539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.597539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.597539 (E_RNA) where: Base-Base interactions energy: -67.576 where: short stacking energy: -52.425 Base-Backbone interact. energy: 1.759 local terms energy: -148.780556 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -3.476 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -218.857423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.857423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857423 (E_RNA) where: Base-Base interactions energy: -98.733 where: short stacking energy: -82.833 Base-Backbone interact. energy: 0.344 local terms energy: -120.468061 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -1.252 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -194.497492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.497492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.497492 (E_RNA) where: Base-Base interactions energy: -66.373 where: short stacking energy: -49.068 Base-Backbone interact. energy: 0.008 local terms energy: -128.132854 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: 6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -794.103548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.103548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.103548 (E_RNA) where: Base-Base interactions energy: -530.379 where: short stacking energy: -228.383 Base-Backbone interact. energy: -0.047 local terms energy: -263.677628 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -744.748204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.748204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.748204 (E_RNA) where: Base-Base interactions energy: -499.809 where: short stacking energy: -222.690 Base-Backbone interact. energy: -1.586 local terms energy: -243.353922 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -662.886677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.886677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.886677 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.630 local terms energy: -241.478720 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.672328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672328 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -170.337 Base-Backbone interact. energy: -2.063 local terms energy: -206.558135 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -508.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917429 (E_RNA) where: Base-Base interactions energy: -298.798 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.104 local terms energy: -210.015345 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -43.201 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: 150 Temperature: 1.150000 Total energy: -515.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133434 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -142.178 Base-Backbone interact. energy: -1.775 local terms energy: -182.290360 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -417.854190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.854190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.854190 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -127.273 Base-Backbone interact. energy: 6.600 local terms energy: -171.239982 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -30.306 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -225.985172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.985172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985172 (E_RNA) where: Base-Base interactions energy: -94.525 where: short stacking energy: -58.445 Base-Backbone interact. energy: -1.395 local terms energy: -130.064742 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -23.198 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -226.224032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.224032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.224032 (E_RNA) where: Base-Base interactions energy: -82.130 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.215 local terms energy: -143.878910 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -202.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.136305 (E_RNA) where: Base-Base interactions energy: -76.801 where: short stacking energy: -60.437 Base-Backbone interact. energy: 0.113 local terms energy: -125.447975 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -787.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.151805 (E_RNA) where: Base-Base interactions energy: -520.858 where: short stacking energy: -218.513 Base-Backbone interact. energy: -0.368 local terms energy: -265.926230 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -76.594 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -754.686741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.686741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.686741 (E_RNA) where: Base-Base interactions energy: -521.356 where: short stacking energy: -223.743 Base-Backbone interact. energy: -0.841 local terms energy: -232.490024 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -66.570 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -636.990791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.990791 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.674 local terms energy: -217.577308 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.251487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251487 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.866 local terms energy: -209.201270 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -47.826 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -517.658563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658563 (E_RNA) where: Base-Base interactions energy: -313.438 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.908 local terms energy: -203.313087 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -46.744 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -506.714993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.714993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714993 (E_RNA) where: Base-Base interactions energy: -320.683 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.819 local terms energy: -185.212784 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -431.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050771 (E_RNA) where: Base-Base interactions energy: -270.630 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.488 local terms energy: -159.933172 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -267.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.696430 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -67.444 Base-Backbone interact. energy: -2.074 local terms energy: -144.576269 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -227.479429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.479429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.479429 (E_RNA) where: Base-Base interactions energy: -75.221 where: short stacking energy: -30.493 Base-Backbone interact. energy: 1.405 local terms energy: -153.663223 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -196.865252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.865252 (E_RNA) where: Base-Base interactions energy: -76.434 where: short stacking energy: -51.075 Base-Backbone interact. energy: 0.815 local terms energy: -121.245534 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -790.994375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.994375 (E_RNA) where: Base-Base interactions energy: -520.693 where: short stacking energy: -222.888 Base-Backbone interact. energy: -0.767 local terms energy: -269.535026 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -77.846 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -736.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.518994 (E_RNA) where: Base-Base interactions energy: -499.417 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.513 local terms energy: -236.589455 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -66.283 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -639.141195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.141195 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.581 local terms energy: -221.348191 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.089131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089131 (E_RNA) where: Base-Base interactions energy: -367.608 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.239 local terms energy: -219.241682 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -513.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947575 (E_RNA) where: Base-Base interactions energy: -300.165 where: short stacking energy: -134.278 Base-Backbone interact. energy: -1.432 local terms energy: -212.350823 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -44.108 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -501.247827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247827 (E_RNA) where: Base-Base interactions energy: -313.159 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.593 local terms energy: -187.495195 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -34.453 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -407.661400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.661400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.661400 (E_RNA) where: Base-Base interactions energy: -222.617 where: short stacking energy: -115.397 Base-Backbone interact. energy: 0.473 local terms energy: -185.517693 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -27.146 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -231.140966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.140966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.140966 (E_RNA) where: Base-Base interactions energy: -81.979 where: short stacking energy: -54.874 Base-Backbone interact. energy: -2.942 local terms energy: -146.219844 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: 0.756 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -205.520046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.520046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.520046 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -49.506 Base-Backbone interact. energy: -1.531 local terms energy: -126.123717 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: 3.388 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -201.535032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535032 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -37.665 Base-Backbone interact. energy: 0.416 local terms energy: -131.008626 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: 12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -796.341634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.341634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.341634 (E_RNA) where: Base-Base interactions energy: -527.760 where: short stacking energy: -231.331 Base-Backbone interact. energy: 0.590 local terms energy: -269.171477 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -77.521 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: 153 Temperature: 0.950000 Total energy: -743.394878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.394878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.394878 (E_RNA) where: Base-Base interactions energy: -495.241 where: short stacking energy: -206.803 Base-Backbone interact. energy: -1.975 local terms energy: -246.179232 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -66.751 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -640.827664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.827664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827664 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -201.076 Base-Backbone interact. energy: 0.976 local terms energy: -223.608006 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -62.516 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -585.319921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319921 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -168.275 Base-Backbone interact. energy: -1.873 local terms energy: -199.423238 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -56.129 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -526.559659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559659 (E_RNA) where: Base-Base interactions energy: -331.012 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.955 local terms energy: -194.592253 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -517.391762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.391762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391762 (E_RNA) where: Base-Base interactions energy: -323.220 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.496 local terms energy: -193.676409 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -43.162 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -435.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.793251 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -139.523 Base-Backbone interact. energy: -1.162 local terms energy: -182.055783 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -238.872208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.872208 (E_RNA) where: Base-Base interactions energy: -98.712 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.329 local terms energy: -139.831922 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -203.457317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457317 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -40.161 Base-Backbone interact. energy: -1.443 local terms energy: -136.679013 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -194.159041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.159041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.159041 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.749 local terms energy: -145.323686 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 0.723 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -788.904301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.904301 (E_RNA) where: Base-Base interactions energy: -526.123 where: short stacking energy: -221.856 Base-Backbone interact. energy: -0.021 local terms energy: -262.759474 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -80.463 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -762.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.670252 (E_RNA) where: Base-Base interactions energy: -522.779 where: short stacking energy: -221.313 Base-Backbone interact. energy: -1.294 local terms energy: -238.597004 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -603.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202004 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -178.739 Base-Backbone interact. energy: 0.609 local terms energy: -212.391529 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -54.379 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -622.018567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.018567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.018567 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -176.151 Base-Backbone interact. energy: -1.430 local terms energy: -210.966696 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -52.354 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -539.818337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818337 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.410 local terms energy: -187.003568 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -510.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317307 (E_RNA) where: Base-Base interactions energy: -332.024 where: short stacking energy: -140.805 Base-Backbone interact. energy: -1.469 local terms energy: -176.824238 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -34.738 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -432.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.189238 (E_RNA) where: Base-Base interactions energy: -273.432 where: short stacking energy: -105.550 Base-Backbone interact. energy: 0.225 local terms energy: -158.982377 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -234.408754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.408754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.408754 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -70.486 Base-Backbone interact. energy: 3.034 local terms energy: -135.306324 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -4.289 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -196.546424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.546424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.546424 (E_RNA) where: Base-Base interactions energy: -61.814 where: short stacking energy: -54.815 Base-Backbone interact. energy: -1.345 local terms energy: -133.387514 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -3.112 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -187.836699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.836699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.836699 (E_RNA) where: Base-Base interactions energy: -60.031 where: short stacking energy: -46.721 Base-Backbone interact. energy: -1.593 local terms energy: -126.212428 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: 10.735 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -786.147375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.147375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.147375 (E_RNA) where: Base-Base interactions energy: -531.678 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.229 local terms energy: -254.240423 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -79.164 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: 155 Temperature: 0.950000 Total energy: -749.930720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.930720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.930720 (E_RNA) where: Base-Base interactions energy: -493.835 where: short stacking energy: -215.249 Base-Backbone interact. energy: -0.506 local terms energy: -255.589660 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -78.351 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -620.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077107 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.614 local terms energy: -216.925550 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -53.822 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -627.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.754466 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.343 local terms energy: -215.665531 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -50.638 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -565.896732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896732 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.980 local terms energy: -197.829777 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -48.562 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -464.061139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.061139 (E_RNA) where: Base-Base interactions energy: -278.811 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.551 local terms energy: -184.699364 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -36.319 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -415.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.558226 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.985 local terms energy: -169.336132 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -30.961 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -210.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.258107 (E_RNA) where: Base-Base interactions energy: -89.786 where: short stacking energy: -68.452 Base-Backbone interact. energy: 1.255 local terms energy: -121.727805 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: 5.917 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -204.986490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.986490 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -61.712 Base-Backbone interact. energy: 0.503 local terms energy: -142.093415 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -1.385 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: 155 Temperature: 1.350000 Total energy: -206.292474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.292474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.292474 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -59.572 Base-Backbone interact. energy: 7.462 local terms energy: -120.815791 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: 8.431 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -776.031547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.031547 (E_RNA) where: Base-Base interactions energy: -512.631 where: short stacking energy: -227.053 Base-Backbone interact. energy: -1.855 local terms energy: -261.545273 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -752.837900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.837900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.837900 (E_RNA) where: Base-Base interactions energy: -503.883 where: short stacking energy: -227.298 Base-Backbone interact. energy: 0.266 local terms energy: -249.220273 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -72.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -651.344131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.344131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.344131 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -193.016 Base-Backbone interact. energy: -0.657 local terms energy: -219.843206 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -601.238487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238487 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -173.958 Base-Backbone interact. energy: 1.090 local terms energy: -211.787118 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -50.503 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -556.772771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772771 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -155.729 Base-Backbone interact. energy: -1.511 local terms energy: -190.347196 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -467.599969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.599969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599969 (E_RNA) where: Base-Base interactions energy: -274.666 where: short stacking energy: -146.195 Base-Backbone interact. energy: -1.003 local terms energy: -191.930951 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -41.702 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -363.603604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.603604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.603604 (E_RNA) where: Base-Base interactions energy: -206.718 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.518 local terms energy: -156.368462 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -239.634730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.634730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634730 (E_RNA) where: Base-Base interactions energy: -99.933 where: short stacking energy: -57.393 Base-Backbone interact. energy: -0.717 local terms energy: -138.984515 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: 7.651 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -204.783599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.783599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.783599 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -57.618 Base-Backbone interact. energy: 4.708 local terms energy: -135.407725 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -193.623059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.623059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623059 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -60.838 Base-Backbone interact. energy: 5.330 local terms energy: -133.225803 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -0.236 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -783.748392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.748392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.748392 (E_RNA) where: Base-Base interactions energy: -522.124 where: short stacking energy: -230.461 Base-Backbone interact. energy: -0.951 local terms energy: -260.673708 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -81.260 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -746.752884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.752884 (E_RNA) where: Base-Base interactions energy: -498.067 where: short stacking energy: -214.278 Base-Backbone interact. energy: 0.719 local terms energy: -249.405239 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -73.973 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -666.547221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.547221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.547221 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.510 local terms energy: -238.402893 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -58.338 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -596.872970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872970 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -157.477 Base-Backbone interact. energy: -2.579 local terms energy: -219.576495 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.679 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.024812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024812 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -147.280 Base-Backbone interact. energy: -2.145 local terms energy: -189.646252 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -42.559 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -457.277590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277590 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -131.206 Base-Backbone interact. energy: 0.287 local terms energy: -182.287582 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -389.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532463 (E_RNA) where: Base-Base interactions energy: -222.171 where: short stacking energy: -124.179 Base-Backbone interact. energy: -1.021 local terms energy: -166.339917 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -31.835 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -215.613383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.613383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.613383 (E_RNA) where: Base-Base interactions energy: -80.172 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.888 local terms energy: -134.553393 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -247.827078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.827078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.827078 (E_RNA) where: Base-Base interactions energy: -110.469 where: short stacking energy: -69.561 Base-Backbone interact. energy: 0.302 local terms energy: -137.660127 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -182.009935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009935 (E_RNA) where: Base-Base interactions energy: -68.086 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.342 local terms energy: -113.582495 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -788.180451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.180451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.180451 (E_RNA) where: Base-Base interactions energy: -536.149 where: short stacking energy: -229.827 Base-Backbone interact. energy: -0.047 local terms energy: -251.984444 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -79.664 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -722.585515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.585515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.585515 (E_RNA) where: Base-Base interactions energy: -474.677 where: short stacking energy: -218.748 Base-Backbone interact. energy: -0.004 local terms energy: -247.904751 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -654.503915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.503915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.503915 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -186.556 Base-Backbone interact. energy: -1.758 local terms energy: -217.369101 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -608.189359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189359 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -170.149 Base-Backbone interact. energy: -1.350 local terms energy: -214.399635 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.298609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298609 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.534 local terms energy: -212.401648 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -42.351 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -479.986173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.986173 (E_RNA) where: Base-Base interactions energy: -298.470 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.117 local terms energy: -181.399515 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.556 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -388.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.502159 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -99.098 Base-Backbone interact. energy: -2.002 local terms energy: -151.358775 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -222.539631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539631 (E_RNA) where: Base-Base interactions energy: -84.110 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.655 local terms energy: -137.774238 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -204.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965891 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -49.418 Base-Backbone interact. energy: 0.494 local terms energy: -110.920628 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -183.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.103516 (E_RNA) where: Base-Base interactions energy: -67.446 where: short stacking energy: -50.498 Base-Backbone interact. energy: 0.240 local terms energy: -115.897233 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -1.520 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -791.283995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.283995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.283995 (E_RNA) where: Base-Base interactions energy: -528.472 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.687 local terms energy: -262.124264 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -743.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.671929 (E_RNA) where: Base-Base interactions energy: -507.591 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.978 local terms energy: -235.103267 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -71.122 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -645.461518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.461518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.461518 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -182.916 Base-Backbone interact. energy: 0.055 local terms energy: -218.580344 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -620.121840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.121840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.121840 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.406 local terms energy: -225.314733 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -585.516232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516232 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.419 local terms energy: -216.090458 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.859 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -497.604912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.604912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.604912 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -132.273 Base-Backbone interact. energy: -1.192 local terms energy: -199.511269 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.371 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -359.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.589968 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -101.084 Base-Backbone interact. energy: 1.488 local terms energy: -150.749518 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -13.670 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -204.322546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322546 (E_RNA) where: Base-Base interactions energy: -73.845 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.401 local terms energy: -130.075932 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: 7.021 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -198.732190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.732190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732190 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -48.724 Base-Backbone interact. energy: 0.954 local terms energy: -119.807332 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 8.559 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -172.343614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.343614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.343614 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -38.149 Base-Backbone interact. energy: 0.768 local terms energy: -134.540847 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: 1.159 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -787.799168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.799168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.799168 (E_RNA) where: Base-Base interactions energy: -531.768 where: short stacking energy: -218.519 Base-Backbone interact. energy: -0.191 local terms energy: -255.839849 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -76.026 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -747.893951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.893951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.893951 (E_RNA) where: Base-Base interactions energy: -496.790 where: short stacking energy: -215.677 Base-Backbone interact. energy: -1.263 local terms energy: -249.841128 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -69.546 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -637.540031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.540031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540031 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.048 local terms energy: -225.946527 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -56.165 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -636.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.994520 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -188.571 Base-Backbone interact. energy: -0.622 local terms energy: -226.676142 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -589.662174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662174 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.051 local terms energy: -214.549518 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -508.512127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512127 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -127.071 Base-Backbone interact. energy: -1.152 local terms energy: -191.424115 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -38.675 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -408.735524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.735524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.735524 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -115.315 Base-Backbone interact. energy: 1.649 local terms energy: -180.678049 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -31.022 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -206.986077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.986077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.986077 (E_RNA) where: Base-Base interactions energy: -82.253 where: short stacking energy: -66.407 Base-Backbone interact. energy: -0.457 local terms energy: -124.276077 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -210.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.846142 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -67.067 Base-Backbone interact. energy: -1.623 local terms energy: -132.288351 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: 1.201 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -187.039663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.039663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.039663 (E_RNA) where: Base-Base interactions energy: -51.931 where: short stacking energy: -30.590 Base-Backbone interact. energy: -1.017 local terms energy: -134.091313 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: 18.361 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -775.609223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.609223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.609223 (E_RNA) where: Base-Base interactions energy: -529.243 where: short stacking energy: -228.222 Base-Backbone interact. energy: -0.635 local terms energy: -245.731418 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -77.266 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -726.984448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.984448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.984448 (E_RNA) where: Base-Base interactions energy: -481.669 where: short stacking energy: -207.641 Base-Backbone interact. energy: -0.883 local terms energy: -244.432660 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -67.796 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -659.763531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.763531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.763531 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.517 local terms energy: -233.341934 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -631.772333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.772333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.772333 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -180.292 Base-Backbone interact. energy: -0.704 local terms energy: -203.650609 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -52.562 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -611.562985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562985 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.883 local terms energy: -206.442384 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -54.821 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -515.606876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606876 (E_RNA) where: Base-Base interactions energy: -326.090 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.834 local terms energy: -188.683481 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -41.372 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -393.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.987071 (E_RNA) where: Base-Base interactions energy: -223.790 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.859 local terms energy: -169.338155 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -248.060157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060157 (E_RNA) where: Base-Base interactions energy: -101.967 where: short stacking energy: -71.815 Base-Backbone interact. energy: 1.348 local terms energy: -147.441353 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -186.961895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961895 (E_RNA) where: Base-Base interactions energy: -59.916 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.586 local terms energy: -126.460046 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: 10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -192.615872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.615872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.615872 (E_RNA) where: Base-Base interactions energy: -51.807 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.749 local terms energy: -140.060266 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: 6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -784.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.838772 (E_RNA) where: Base-Base interactions energy: -527.645 where: short stacking energy: -235.456 Base-Backbone interact. energy: -0.746 local terms energy: -256.447245 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -723.295342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.295342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.295342 (E_RNA) where: Base-Base interactions energy: -483.048 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.255 local terms energy: -239.991789 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -661.011518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.011518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.011518 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -194.254 Base-Backbone interact. energy: 1.881 local terms energy: -228.274878 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -55.458 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -609.327454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327454 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.755 local terms energy: -210.926975 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -636.739994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.739994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739994 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -195.561 Base-Backbone interact. energy: -1.043 local terms energy: -225.446300 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -529.419347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419347 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.456 local terms energy: -209.151888 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -406.871321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.871321 (E_RNA) where: Base-Base interactions energy: -222.825 where: short stacking energy: -104.524 Base-Backbone interact. energy: -1.506 local terms energy: -182.540267 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -20.962 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -208.406711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.406711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.406711 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -63.405 Base-Backbone interact. energy: 1.376 local terms energy: -118.168363 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: 3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -205.143946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.143946 (E_RNA) where: Base-Base interactions energy: -61.132 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.306 local terms energy: -143.706470 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -188.043830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.043830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.043830 (E_RNA) where: Base-Base interactions energy: -78.081 where: short stacking energy: -64.658 Base-Backbone interact. energy: 1.897 local terms energy: -111.859898 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: 8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -786.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.735758 (E_RNA) where: Base-Base interactions energy: -517.174 where: short stacking energy: -219.096 Base-Backbone interact. energy: -0.420 local terms energy: -269.141309 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -78.368 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: 163 Temperature: 0.950000 Total energy: -722.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.992084 (E_RNA) where: Base-Base interactions energy: -493.250 where: short stacking energy: -217.080 Base-Backbone interact. energy: 0.394 local terms energy: -230.136405 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -69.995 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -636.156086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.156086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.156086 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -178.959 Base-Backbone interact. energy: -0.632 local terms energy: -217.697989 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -52.798 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -660.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.614576 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -197.407 Base-Backbone interact. energy: 0.376 local terms energy: -231.286815 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -63.042 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -573.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253345 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.746 local terms energy: -194.662309 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.272 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -469.434280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434280 (E_RNA) where: Base-Base interactions energy: -295.116 where: short stacking energy: -137.229 Base-Backbone interact. energy: -1.594 local terms energy: -172.724258 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -36.551 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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -405.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.626751 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -102.325 Base-Backbone interact. energy: -3.093 local terms energy: -162.029612 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -13.338 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -210.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.583472 (E_RNA) where: Base-Base interactions energy: -65.444 where: short stacking energy: -53.066 Base-Backbone interact. energy: -0.498 local terms energy: -144.641308 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: 1.217 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -194.630699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630699 (E_RNA) where: Base-Base interactions energy: -61.571 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.068 local terms energy: -132.991725 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: 6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -194.792078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.792078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.792078 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -58.582 Base-Backbone interact. energy: -0.710 local terms energy: -125.355541 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -0.206 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -785.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.516841 (E_RNA) where: Base-Base interactions energy: -532.056 where: short stacking energy: -233.604 Base-Backbone interact. energy: -0.604 local terms energy: -252.857234 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -80.460 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -731.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.050839 (E_RNA) where: Base-Base interactions energy: -496.300 where: short stacking energy: -211.962 Base-Backbone interact. energy: -1.345 local terms energy: -233.406038 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -70.763 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -621.000556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.000556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000556 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -163.694 Base-Backbone interact. energy: 0.444 local terms energy: -213.829066 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -46.463 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -664.980778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.980778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.980778 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -191.573 Base-Backbone interact. energy: -0.375 local terms energy: -242.873796 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -571.848922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848922 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -153.075 Base-Backbone interact. energy: 2.008 local terms energy: -214.993574 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -482.378858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378858 (E_RNA) where: Base-Base interactions energy: -306.574 where: short stacking energy: -121.688 Base-Backbone interact. energy: 0.562 local terms energy: -176.366846 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -403.644691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.644691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.644691 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.976 local terms energy: -152.673382 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -217.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454220 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -60.884 Base-Backbone interact. energy: 0.136 local terms energy: -144.703123 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: 5.295 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -234.902246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902246 (E_RNA) where: Base-Base interactions energy: -119.205 where: short stacking energy: -64.176 Base-Backbone interact. energy: 3.178 local terms energy: -118.874621 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -4.511 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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -190.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.252074 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.602 local terms energy: -134.171875 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -2.020 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -782.964885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.964885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.964885 (E_RNA) where: Base-Base interactions energy: -520.037 where: short stacking energy: -228.927 Base-Backbone interact. energy: -1.156 local terms energy: -261.771525 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -728.298962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.298962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.298962 (E_RNA) where: Base-Base interactions energy: -483.162 where: short stacking energy: -202.216 Base-Backbone interact. energy: -1.317 local terms energy: -243.819117 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -66.572 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: 165 Temperature: 1.000000 Total energy: -643.274801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.274801 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.976 local terms energy: -209.494133 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -47.140 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -683.986767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.986767 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -199.924 Base-Backbone interact. energy: -1.607 local terms energy: -228.794613 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648451 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.548 local terms energy: -208.803759 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -46.280 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -491.916438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.916438 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -128.310 Base-Backbone interact. energy: 1.072 local terms energy: -179.953986 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -30.341 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -409.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.693258 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -107.747 Base-Backbone interact. energy: -1.674 local terms energy: -167.031207 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -23.571 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -236.195640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.195640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.195640 (E_RNA) where: Base-Base interactions energy: -95.670 where: short stacking energy: -57.060 Base-Backbone interact. energy: 0.001 local terms energy: -140.527274 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -187.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.306114 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -50.491 Base-Backbone interact. energy: 0.444 local terms energy: -134.258447 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: 12.184 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -181.158906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.158906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.158906 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -56.932 Base-Backbone interact. energy: 2.212 local terms energy: -118.576734 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: 15.995 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -786.170749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.170749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.170749 (E_RNA) where: Base-Base interactions energy: -526.858 where: short stacking energy: -228.842 Base-Backbone interact. energy: -0.979 local terms energy: -258.333634 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -76.147 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -724.864168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.864168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.864168 (E_RNA) where: Base-Base interactions energy: -483.339 where: short stacking energy: -205.986 Base-Backbone interact. energy: -1.096 local terms energy: -240.429152 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -726.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.065212 (E_RNA) where: Base-Base interactions energy: -481.566 where: short stacking energy: -214.281 Base-Backbone interact. energy: 0.220 local terms energy: -244.719122 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -644.527616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.527616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.527616 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -183.990 Base-Backbone interact. energy: -2.337 local terms energy: -219.222306 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -567.042869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042869 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -160.452 Base-Backbone interact. energy: -1.250 local terms energy: -195.354467 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -473.528579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.528579 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -150.782 Base-Backbone interact. energy: -2.126 local terms energy: -188.212963 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -33.618 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -401.884626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.884626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.884626 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -109.246 Base-Backbone interact. energy: 0.752 local terms energy: -155.315480 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -14.458 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -228.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.819226 (E_RNA) where: Base-Base interactions energy: -86.089 where: short stacking energy: -53.149 Base-Backbone interact. energy: -3.248 local terms energy: -139.481878 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: 5.736 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -224.073653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073653 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -53.199 Base-Backbone interact. energy: -0.664 local terms energy: -137.030056 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: 9.143 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -180.806415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.806415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.806415 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -43.826 Base-Backbone interact. energy: 0.524 local terms energy: -136.015060 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 6.521 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -783.914121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.914121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.914121 (E_RNA) where: Base-Base interactions energy: -523.470 where: short stacking energy: -227.060 Base-Backbone interact. energy: -1.061 local terms energy: -259.382544 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -745.938700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.938700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.938700 (E_RNA) where: Base-Base interactions energy: -497.443 where: short stacking energy: -217.696 Base-Backbone interact. energy: -0.840 local terms energy: -247.656039 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -68.412 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -718.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606606 (E_RNA) where: Base-Base interactions energy: -475.736 where: short stacking energy: -210.307 Base-Backbone interact. energy: -0.238 local terms energy: -242.632761 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -625.825454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.825454 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -186.948 Base-Backbone interact. energy: 1.261 local terms energy: -201.250271 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -55.338 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -557.059534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059534 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -149.832 Base-Backbone interact. energy: -2.604 local terms energy: -191.849736 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.539 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -468.554089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554089 (E_RNA) where: Base-Base interactions energy: -291.353 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.420 local terms energy: -177.620298 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -396.587350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.587350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.587350 (E_RNA) where: Base-Base interactions energy: -220.454 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.515 local terms energy: -175.618667 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -198.531853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.531853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.531853 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -63.189 Base-Backbone interact. energy: 3.976 local terms energy: -125.235202 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -190.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.882723 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -57.381 Base-Backbone interact. energy: 0.030 local terms energy: -122.814448 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: 4.060 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -175.216601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.216601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.216601 (E_RNA) where: Base-Base interactions energy: -41.709 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.588 local terms energy: -132.919242 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: 5.691 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -779.327922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.327922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.327922 (E_RNA) where: Base-Base interactions energy: -523.896 where: short stacking energy: -223.973 Base-Backbone interact. energy: 1.037 local terms energy: -256.468713 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -76.436 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -761.749713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.749713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.749713 (E_RNA) where: Base-Base interactions energy: -507.717 where: short stacking energy: -212.791 Base-Backbone interact. energy: -0.464 local terms energy: -253.568917 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -718.653760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.653760 (E_RNA) where: Base-Base interactions energy: -487.217 where: short stacking energy: -211.443 Base-Backbone interact. energy: -0.287 local terms energy: -231.150438 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -64.240 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -620.064728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.064728 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -178.395 Base-Backbone interact. energy: -0.891 local terms energy: -216.951899 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -589.890454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890454 (E_RNA) where: Base-Base interactions energy: -358.844 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.286 local terms energy: -230.760811 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -51.183 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -508.257174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257174 (E_RNA) where: Base-Base interactions energy: -322.831 where: short stacking energy: -150.908 Base-Backbone interact. energy: 1.161 local terms energy: -186.587351 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -40.485 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -383.192516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.192516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.192516 (E_RNA) where: Base-Base interactions energy: -219.063 where: short stacking energy: -102.068 Base-Backbone interact. energy: 0.548 local terms energy: -164.676870 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -20.200 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -232.581722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.581722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581722 (E_RNA) where: Base-Base interactions energy: -84.276 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.253 local terms energy: -148.053178 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -7.764 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: 168 Temperature: 1.300000 Total energy: -192.840262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.840262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.840262 (E_RNA) where: Base-Base interactions energy: -74.453 where: short stacking energy: -62.568 Base-Backbone interact. energy: 3.728 local terms energy: -122.115115 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: 7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -190.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.637715 (E_RNA) where: Base-Base interactions energy: -66.655 where: short stacking energy: -42.976 Base-Backbone interact. energy: 0.013 local terms energy: -123.996086 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -2.341 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -795.354079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.354079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.354079 (E_RNA) where: Base-Base interactions energy: -541.439 where: short stacking energy: -237.718 Base-Backbone interact. energy: -0.422 local terms energy: -253.492310 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -80.473 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -744.013700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.013700 (E_RNA) where: Base-Base interactions energy: -492.145 where: short stacking energy: -201.245 Base-Backbone interact. energy: 0.290 local terms energy: -252.158185 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -69.656 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -716.975830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.975830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.975830 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -209.834 Base-Backbone interact. energy: 0.482 local terms energy: -239.639767 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -71.073 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -622.339079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.339079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.339079 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -178.722 Base-Backbone interact. energy: -1.734 local terms energy: -202.093484 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -570.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919994 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -169.162 Base-Backbone interact. energy: 2.029 local terms energy: -197.226340 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -43.961 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.501571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501571 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -151.410 Base-Backbone interact. energy: 0.331 local terms energy: -198.549947 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -376.682545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.682545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.682545 (E_RNA) where: Base-Base interactions energy: -210.626 where: short stacking energy: -108.031 Base-Backbone interact. energy: 0.030 local terms energy: -166.087205 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -202.643071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.643071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.643071 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -56.666 Base-Backbone interact. energy: 0.431 local terms energy: -138.147096 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -196.876942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.876942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.876942 (E_RNA) where: Base-Base interactions energy: -66.551 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.229 local terms energy: -130.096192 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -197.146925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146925 (E_RNA) where: Base-Base interactions energy: -65.607 where: short stacking energy: -54.909 Base-Backbone interact. energy: -1.103 local terms energy: -130.436821 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.943 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -758.499743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.499743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.499743 (E_RNA) where: Base-Base interactions energy: -507.293 where: short stacking energy: -216.738 Base-Backbone interact. energy: -0.188 local terms energy: -251.019021 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -770.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.736068 (E_RNA) where: Base-Base interactions energy: -519.202 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.028 local terms energy: -251.505879 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -40.774 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -700.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.610308 (E_RNA) where: Base-Base interactions energy: -462.856 where: short stacking energy: -209.305 Base-Backbone interact. energy: -0.593 local terms energy: -237.162036 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -625.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.450144 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -171.503 Base-Backbone interact. energy: -2.241 local terms energy: -211.358265 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -562.475999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475999 (E_RNA) where: Base-Base interactions energy: -367.291 where: short stacking energy: -151.653 Base-Backbone interact. energy: 1.759 local terms energy: -196.943239 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.051 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -539.912633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912633 (E_RNA) where: Base-Base interactions energy: -351.395 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.248 local terms energy: -188.269905 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -325.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.329101 (E_RNA) where: Base-Base interactions energy: -179.804 where: short stacking energy: -108.188 Base-Backbone interact. energy: 0.659 local terms energy: -146.184042 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -13.484 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -201.806036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.806036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.806036 (E_RNA) where: Base-Base interactions energy: -62.767 where: short stacking energy: -46.110 Base-Backbone interact. energy: -1.720 local terms energy: -137.319060 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -2.998 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -217.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243522 (E_RNA) where: Base-Base interactions energy: -88.755 where: short stacking energy: -63.871 Base-Backbone interact. energy: -1.043 local terms energy: -127.445587 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.644 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -209.960881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960881 (E_RNA) where: Base-Base interactions energy: -69.793 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.000 local terms energy: -140.167413 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: 1.825 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: 171 Temperature: 0.900000 Total energy: -778.279404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.279404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.279404 (E_RNA) where: Base-Base interactions energy: -523.858 where: short stacking energy: -230.122 Base-Backbone interact. energy: -0.363 local terms energy: -254.058336 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -76.328 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -754.870097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.870097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.870097 (E_RNA) where: Base-Base interactions energy: -507.990 where: short stacking energy: -207.891 Base-Backbone interact. energy: -0.057 local terms energy: -246.822862 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -73.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -696.084901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.084901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.084901 (E_RNA) where: Base-Base interactions energy: -457.015 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.181 local terms energy: -238.889650 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -603.505226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505226 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -170.092 Base-Backbone interact. energy: 2.001 local terms energy: -206.480067 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -43.748 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -610.093896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.093896 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -160.509 Base-Backbone interact. energy: -2.863 local terms energy: -200.508465 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -43.388 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -550.178929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178929 (E_RNA) where: Base-Base interactions energy: -342.668 where: short stacking energy: -145.915 Base-Backbone interact. energy: -1.223 local terms energy: -206.287395 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -40.601 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -345.430832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.430832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.430832 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -110.150 Base-Backbone interact. energy: 0.967 local terms energy: -153.629448 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -232.370591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370591 (E_RNA) where: Base-Base interactions energy: -94.248 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.692 local terms energy: -137.430930 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -221.605064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.605064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.605064 (E_RNA) where: Base-Base interactions energy: -92.162 where: short stacking energy: -41.477 Base-Backbone interact. energy: 0.469 local terms energy: -129.912248 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -193.386024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.386024 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -56.874 Base-Backbone interact. energy: 2.154 local terms energy: -117.873463 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 4.295 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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -755.698385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.698385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.698385 (E_RNA) where: Base-Base interactions energy: -506.873 where: short stacking energy: -222.205 Base-Backbone interact. energy: -0.037 local terms energy: -248.788014 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -72.659 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -787.086321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.086321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.086321 (E_RNA) where: Base-Base interactions energy: -527.964 where: short stacking energy: -233.449 Base-Backbone interact. energy: -0.762 local terms energy: -258.360400 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -82.049 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -726.961472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.961472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.961472 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -215.619 Base-Backbone interact. energy: 0.242 local terms energy: -251.529607 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -77.528 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -610.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488787 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.530 local terms energy: -197.765823 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.172748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172748 (E_RNA) where: Base-Base interactions energy: -356.262 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.652 local terms energy: -195.259122 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -44.222 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -578.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419736 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -159.632 Base-Backbone interact. energy: -1.122 local terms energy: -207.933210 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -341.601833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.601833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.601833 (E_RNA) where: Base-Base interactions energy: -181.683 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.783 local terms energy: -159.136665 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -9.591 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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -203.436545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436545 (E_RNA) where: Base-Base interactions energy: -60.216 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.143 local terms energy: -143.077627 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -188.506556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.506556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506556 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -48.721 Base-Backbone interact. energy: -1.396 local terms energy: -124.527506 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: 6.026 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -183.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731908 (E_RNA) where: Base-Base interactions energy: -65.581 where: short stacking energy: -55.733 Base-Backbone interact. energy: 3.374 local terms energy: -121.524967 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -766.565990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.565990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.565990 (E_RNA) where: Base-Base interactions energy: -521.945 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.578 local terms energy: -244.042905 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -74.457 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -778.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.943835 (E_RNA) where: Base-Base interactions energy: -525.181 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.912 local terms energy: -252.851040 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -80.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -721.019148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.019148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.019148 (E_RNA) where: Base-Base interactions energy: -470.698 where: short stacking energy: -220.313 Base-Backbone interact. energy: -1.475 local terms energy: -248.845890 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -611.527856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527856 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.435 local terms energy: -211.443689 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -518.967898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967898 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.525 local terms energy: -212.865191 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -523.105461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105461 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.359 local terms energy: -195.708147 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -333.524689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.524689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.524689 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -83.817 Base-Backbone interact. energy: 0.475 local terms energy: -139.527757 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -211.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.271304 (E_RNA) where: Base-Base interactions energy: -63.923 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.436 local terms energy: -146.912379 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -195.030041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.030041 (E_RNA) where: Base-Base interactions energy: -67.426 where: short stacking energy: -60.779 Base-Backbone interact. energy: -1.791 local terms energy: -125.812255 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -194.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.643508 (E_RNA) where: Base-Base interactions energy: -63.866 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.703 local terms energy: -130.074459 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: 9.250 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -781.406064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.406064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.406064 (E_RNA) where: Base-Base interactions energy: -519.007 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.190 local terms energy: -262.209329 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -80.682 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -744.081511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.081511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.081511 (E_RNA) where: Base-Base interactions energy: -509.304 where: short stacking energy: -195.031 Base-Backbone interact. energy: -1.645 local terms energy: -233.132786 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -716.166730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.166730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.166730 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -210.046 Base-Backbone interact. energy: -0.713 local terms energy: -250.584173 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -651.484714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.484714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484714 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.843 local terms energy: -212.251117 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -536.650903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650903 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -143.484 Base-Backbone interact. energy: -1.718 local terms energy: -200.911338 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -520.742378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.742378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742378 (E_RNA) where: Base-Base interactions energy: -317.711 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.187 local terms energy: -202.844671 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.282 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -242.263667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263667 (E_RNA) where: Base-Base interactions energy: -86.000 where: short stacking energy: -79.567 Base-Backbone interact. energy: 2.519 local terms energy: -158.782888 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -16.128 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -318.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298975 (E_RNA) where: Base-Base interactions energy: -186.740 where: short stacking energy: -74.526 Base-Backbone interact. energy: 0.885 local terms energy: -132.444584 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -240.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710566 (E_RNA) where: Base-Base interactions energy: -98.223 where: short stacking energy: -62.598 Base-Backbone interact. energy: -2.268 local terms energy: -140.219561 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: 1.592 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -192.663606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.663606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.663606 (E_RNA) where: Base-Base interactions energy: -66.442 where: short stacking energy: -48.671 Base-Backbone interact. energy: 0.382 local terms energy: -126.603530 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: 9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -787.631393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.631393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.631393 (E_RNA) where: Base-Base interactions energy: -533.118 where: short stacking energy: -226.464 Base-Backbone interact. energy: 0.018 local terms energy: -254.532300 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -77.480 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: 175 Temperature: 0.950000 Total energy: -757.130253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.130253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.130253 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -220.930 Base-Backbone interact. energy: -0.459 local terms energy: -265.451059 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -716.495727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.495727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.495727 (E_RNA) where: Base-Base interactions energy: -481.986 where: short stacking energy: -217.765 Base-Backbone interact. energy: -0.144 local terms energy: -234.365636 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -26.572 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -663.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.474741 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -185.903 Base-Backbone interact. energy: 1.555 local terms energy: -228.186302 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -54.484 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -554.187352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187352 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -161.405 Base-Backbone interact. energy: -1.174 local terms energy: -199.246103 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -42.876 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -516.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054211 (E_RNA) where: Base-Base interactions energy: -328.682 where: short stacking energy: -157.001 Base-Backbone interact. energy: 2.515 local terms energy: -189.887613 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -242.482493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.482493 (E_RNA) where: Base-Base interactions energy: -87.681 where: short stacking energy: -81.250 Base-Backbone interact. energy: -1.407 local terms energy: -153.395056 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -15.814 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -315.383748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383748 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -72.662 Base-Backbone interact. energy: 0.703 local terms energy: -153.483089 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -206.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.464521 (E_RNA) where: Base-Base interactions energy: -73.282 where: short stacking energy: -66.393 Base-Backbone interact. energy: 2.892 local terms energy: -136.075064 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -0.392 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -182.828680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.828680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.828680 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -48.166 Base-Backbone interact. energy: 0.332 local terms energy: -118.112932 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: 2.933 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -752.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.827040 (E_RNA) where: Base-Base interactions energy: -509.058 where: short stacking energy: -217.831 Base-Backbone interact. energy: -0.330 local terms energy: -243.439810 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -752.515917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.515917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.515917 (E_RNA) where: Base-Base interactions energy: -514.396 where: short stacking energy: -213.562 Base-Backbone interact. energy: -0.710 local terms energy: -237.410759 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -681.229952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.229952 (E_RNA) where: Base-Base interactions energy: -453.766 where: short stacking energy: -203.966 Base-Backbone interact. energy: -1.769 local terms energy: -225.694168 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.726 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -699.163890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.163890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.163890 (E_RNA) where: Base-Base interactions energy: -468.798 where: short stacking energy: -217.886 Base-Backbone interact. energy: -0.188 local terms energy: -230.177962 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -75.568 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -527.573239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573239 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -165.361 Base-Backbone interact. energy: 0.397 local terms energy: -201.193508 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -506.385650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.385650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385650 (E_RNA) where: Base-Base interactions energy: -313.657 where: short stacking energy: -148.062 Base-Backbone interact. energy: 0.576 local terms energy: -193.304192 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -333.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.049273 (E_RNA) where: Base-Base interactions energy: -185.212 where: short stacking energy: -100.229 Base-Backbone interact. energy: 0.531 local terms energy: -148.368828 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -224.735511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.735511 (E_RNA) where: Base-Base interactions energy: -79.549 where: short stacking energy: -68.017 Base-Backbone interact. energy: 0.892 local terms energy: -146.078159 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -213.491466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.491466 (E_RNA) where: Base-Base interactions energy: -79.005 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.591 local terms energy: -133.895668 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -6.423 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -189.520850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.520850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.520850 (E_RNA) where: Base-Base interactions energy: -72.724 where: short stacking energy: -48.956 Base-Backbone interact. energy: 3.776 local terms energy: -120.572761 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: 13.576 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -755.503376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.503376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.503376 (E_RNA) where: Base-Base interactions energy: -518.305 where: short stacking energy: -225.594 Base-Backbone interact. energy: -0.522 local terms energy: -236.675660 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -75.703 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -766.863948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.863948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.863948 (E_RNA) where: Base-Base interactions energy: -520.016 where: short stacking energy: -220.621 Base-Backbone interact. energy: -0.026 local terms energy: -246.822384 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -648.597849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.597849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.597849 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -201.568 Base-Backbone interact. energy: -0.335 local terms energy: -217.846159 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -53.056 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -691.749886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.749886 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -218.969 Base-Backbone interact. energy: -0.158 local terms energy: -242.014174 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -69.095 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -580.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381823 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.488 local terms energy: -211.787531 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -469.076425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076425 (E_RNA) where: Base-Base interactions energy: -299.669 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.877 local terms energy: -168.530590 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -28.908 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -298.771080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.771080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.771080 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.900 local terms energy: -133.540619 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -234.084809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.084809 (E_RNA) where: Base-Base interactions energy: -87.661 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.693 local terms energy: -145.730748 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -5.248 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -196.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.945237 (E_RNA) where: Base-Base interactions energy: -70.299 where: short stacking energy: -46.213 Base-Backbone interact. energy: -1.739 local terms energy: -124.906674 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -191.307865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.307865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.307865 (E_RNA) where: Base-Base interactions energy: -49.777 where: short stacking energy: -33.710 Base-Backbone interact. energy: 0.369 local terms energy: -141.900440 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: 6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -787.211046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.211046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.211046 (E_RNA) where: Base-Base interactions energy: -528.348 where: short stacking energy: -230.363 Base-Backbone interact. energy: -0.052 local terms energy: -258.810336 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -81.015 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -753.747675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.747675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.747675 (E_RNA) where: Base-Base interactions energy: -500.009 where: short stacking energy: -216.973 Base-Backbone interact. energy: -0.172 local terms energy: -253.566906 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -35.257 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -683.631427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.631427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.631427 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -193.492 Base-Backbone interact. energy: -1.382 local terms energy: -235.029558 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -71.273 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -626.033230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.033230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.033230 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -187.693 Base-Backbone interact. energy: -0.205 local terms energy: -204.300660 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -587.244817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244817 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.761 local terms energy: -187.929675 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -455.811213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811213 (E_RNA) where: Base-Base interactions energy: -270.914 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.883 local terms energy: -184.013844 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -299.258357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.258357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.258357 (E_RNA) where: Base-Base interactions energy: -166.537 where: short stacking energy: -75.788 Base-Backbone interact. energy: -2.954 local terms energy: -129.766823 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -17.370 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -223.299344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.299344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.299344 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.607 local terms energy: -146.250324 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -205.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.301970 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.941 local terms energy: -132.001891 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -189.351935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.351935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.351935 (E_RNA) where: Base-Base interactions energy: -67.537 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.673 local terms energy: -121.141977 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -15.569 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -784.410292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.410292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.410292 (E_RNA) where: Base-Base interactions energy: -523.350 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.828 local terms energy: -260.232316 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -82.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -741.031232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.031232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.031232 (E_RNA) where: Base-Base interactions energy: -498.416 where: short stacking energy: -218.366 Base-Backbone interact. energy: -1.756 local terms energy: -240.858527 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -70.976 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -679.387238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.387238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.387238 (E_RNA) where: Base-Base interactions energy: -453.405 where: short stacking energy: -196.680 Base-Backbone interact. energy: -1.584 local terms energy: -224.398169 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -620.009739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.009739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.009739 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -191.865 Base-Backbone interact. energy: -1.754 local terms energy: -226.747166 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -51.530 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -616.290911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.290911 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -180.684 Base-Backbone interact. energy: 0.497 local terms energy: -205.164862 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -58.841 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -469.145234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.145234 (E_RNA) where: Base-Base interactions energy: -298.006 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.515 local terms energy: -170.624723 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -28.983 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -291.286076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.286076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.286076 (E_RNA) where: Base-Base interactions energy: -143.107 where: short stacking energy: -83.592 Base-Backbone interact. energy: 1.541 local terms energy: -149.720192 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -6.463 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -239.669345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.669345 (E_RNA) where: Base-Base interactions energy: -109.914 where: short stacking energy: -78.912 Base-Backbone interact. energy: -1.174 local terms energy: -128.581613 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -0.038 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -192.243950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.243950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.243950 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.875 local terms energy: -135.380298 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -22.710 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -185.743363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.743363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743363 (E_RNA) where: Base-Base interactions energy: -59.583 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.166 local terms energy: -125.994624 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: 7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -788.545640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.545640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.545640 (E_RNA) where: Base-Base interactions energy: -525.989 where: short stacking energy: -231.424 Base-Backbone interact. energy: -1.427 local terms energy: -261.130233 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -741.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.954921 (E_RNA) where: Base-Base interactions energy: -486.319 where: short stacking energy: -228.214 Base-Backbone interact. energy: -0.415 local terms energy: -255.220828 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -76.746 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -697.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.855609 (E_RNA) where: Base-Base interactions energy: -471.779 where: short stacking energy: -198.486 Base-Backbone interact. energy: -0.416 local terms energy: -225.660893 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -605.084321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084321 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -173.535 Base-Backbone interact. energy: 5.036 local terms energy: -191.111270 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -626.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874526 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.218 local terms energy: -227.337958 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -63.538 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -410.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.601516 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -117.950 Base-Backbone interact. energy: -1.529 local terms energy: -169.928471 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -328.251645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251645 (E_RNA) where: Base-Base interactions energy: -170.151 where: short stacking energy: -101.675 Base-Backbone interact. energy: -1.166 local terms energy: -156.935427 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -29.258 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -262.829817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.829817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.829817 (E_RNA) where: Base-Base interactions energy: -120.528 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.939 local terms energy: -141.362385 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -1.620 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -204.956262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956262 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -60.783 Base-Backbone interact. energy: 0.796 local terms energy: -138.515188 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -0.102 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -173.811178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.811178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.811178 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.100 local terms energy: -121.549025 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: 8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -778.293608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.293608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.293608 (E_RNA) where: Base-Base interactions energy: -532.967 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.105 local terms energy: -245.221528 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -79.542 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -739.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.037401 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -220.277 Base-Backbone interact. energy: -0.113 local terms energy: -244.990026 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -706.876189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.876189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.876189 (E_RNA) where: Base-Base interactions energy: -470.298 where: short stacking energy: -206.469 Base-Backbone interact. energy: -0.804 local terms energy: -235.774164 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -620.189580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.189580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189580 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -185.291 Base-Backbone interact. energy: -0.567 local terms energy: -215.944352 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -610.989658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989658 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.566 local terms energy: -213.052109 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.568 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -427.163420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.163420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.163420 (E_RNA) where: Base-Base interactions energy: -255.754 where: short stacking energy: -124.238 Base-Backbone interact. energy: 0.588 local terms energy: -171.997628 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -31.288 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -327.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.121240 (E_RNA) where: Base-Base interactions energy: -164.559 where: short stacking energy: -102.454 Base-Backbone interact. energy: 1.738 local terms energy: -164.300078 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -259.327444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.327444 (E_RNA) where: Base-Base interactions energy: -91.820 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.915 local terms energy: -166.591980 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -5.812 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -191.177584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.177584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177584 (E_RNA) where: Base-Base interactions energy: -62.254 where: short stacking energy: -39.788 Base-Backbone interact. energy: 3.716 local terms energy: -132.639759 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: 10.908 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -184.508702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.508702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.508702 (E_RNA) where: Base-Base interactions energy: -60.239 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.710 local terms energy: -123.558896 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 6.043 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: 182 Temperature: 0.900000 Total energy: -778.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.833960 (E_RNA) where: Base-Base interactions energy: -535.954 where: short stacking energy: -229.678 Base-Backbone interact. energy: -0.579 local terms energy: -242.301612 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -754.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.722349 (E_RNA) where: Base-Base interactions energy: -496.068 where: short stacking energy: -224.225 Base-Backbone interact. energy: -1.165 local terms energy: -257.489549 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -37.501 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -722.558174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.558174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.558174 (E_RNA) where: Base-Base interactions energy: -486.932 where: short stacking energy: -221.852 Base-Backbone interact. energy: -0.280 local terms energy: -235.345993 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -75.236 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -613.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.943038 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.414 local terms energy: -217.650570 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -30.903 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -654.173200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.173200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.173200 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -183.867 Base-Backbone interact. energy: -0.027 local terms energy: -224.052089 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -430.137703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.137703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.137703 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -115.770 Base-Backbone interact. energy: -1.842 local terms energy: -157.393847 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -334.902909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.902909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.902909 (E_RNA) where: Base-Base interactions energy: -179.902 where: short stacking energy: -104.896 Base-Backbone interact. energy: -1.031 local terms energy: -153.970250 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -7.970 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -282.376036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376036 (E_RNA) where: Base-Base interactions energy: -137.935 where: short stacking energy: -63.535 Base-Backbone interact. energy: -0.811 local terms energy: -143.630006 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -8.210 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -203.397019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.397019 (E_RNA) where: Base-Base interactions energy: -78.747 where: short stacking energy: -57.517 Base-Backbone interact. energy: -1.249 local terms energy: -123.401090 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -2.389 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -197.771837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.771837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.771837 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.525 local terms energy: -142.296988 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -6.268 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -767.364550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.364550 (E_RNA) where: Base-Base interactions energy: -517.058 where: short stacking energy: -223.016 Base-Backbone interact. energy: -0.449 local terms energy: -249.857906 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -76.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -754.718427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.718427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.718427 (E_RNA) where: Base-Base interactions energy: -515.632 where: short stacking energy: -221.823 Base-Backbone interact. energy: -2.129 local terms energy: -236.957296 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -715.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.816057 (E_RNA) where: Base-Base interactions energy: -473.276 where: short stacking energy: -218.359 Base-Backbone interact. energy: -0.778 local terms energy: -241.761380 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -34.026 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -657.722846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.722846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.722846 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -180.952 Base-Backbone interact. energy: -0.915 local terms energy: -229.928988 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -56.768 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -595.952609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952609 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -180.578 Base-Backbone interact. energy: -0.889 local terms energy: -215.814345 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -57.121 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -413.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.395356 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.141 local terms energy: -159.479682 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -339.208682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.208682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.208682 (E_RNA) where: Base-Base interactions energy: -174.855 where: short stacking energy: -93.052 Base-Backbone interact. energy: -0.846 local terms energy: -163.507164 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -12.454 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -295.054586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.054586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.054586 (E_RNA) where: Base-Base interactions energy: -152.402 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.053 local terms energy: -142.599742 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -216.004952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.004952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.004952 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -58.905 Base-Backbone interact. energy: -0.632 local terms energy: -136.806118 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -1.607 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -178.619164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619164 (E_RNA) where: Base-Base interactions energy: -51.867 where: short stacking energy: -32.198 Base-Backbone interact. energy: -1.478 local terms energy: -125.274013 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 8.829 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -786.687019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.687019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.687019 (E_RNA) where: Base-Base interactions energy: -514.956 where: short stacking energy: -230.961 Base-Backbone interact. energy: -0.627 local terms energy: -271.104250 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -78.059 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -756.197868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.197868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.197868 (E_RNA) where: Base-Base interactions energy: -505.038 where: short stacking energy: -224.978 Base-Backbone interact. energy: -0.863 local terms energy: -250.296488 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -712.778290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.778290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.778290 (E_RNA) where: Base-Base interactions energy: -462.102 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.077 local terms energy: -250.598567 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -624.540360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.540360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.540360 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -175.307 Base-Backbone interact. energy: -1.495 local terms energy: -207.297335 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -45.593 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -613.241941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.241941 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -183.854 Base-Backbone interact. energy: 1.721 local terms energy: -220.169011 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -57.774 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -409.917369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.917369 (E_RNA) where: Base-Base interactions energy: -242.883 where: short stacking energy: -103.311 Base-Backbone interact. energy: -1.536 local terms energy: -165.498728 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -20.178 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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -314.442963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442963 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.303 local terms energy: -154.108867 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -244.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964171 (E_RNA) where: Base-Base interactions energy: -108.793 where: short stacking energy: -70.781 Base-Backbone interact. energy: -1.206 local terms energy: -134.965293 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -194.908642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.908642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.908642 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -41.410 Base-Backbone interact. energy: -1.123 local terms energy: -128.815469 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: 2.186 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -179.793232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.793232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.793232 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -47.924 Base-Backbone interact. energy: 3.126 local terms energy: -132.078274 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: 5.875 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -777.924472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.924472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.924472 (E_RNA) where: Base-Base interactions energy: -528.639 where: short stacking energy: -224.169 Base-Backbone interact. energy: -0.607 local terms energy: -248.678020 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -747.917456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.917456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.917456 (E_RNA) where: Base-Base interactions energy: -485.109 where: short stacking energy: -216.422 Base-Backbone interact. energy: -1.240 local terms energy: -261.567945 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -72.081 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -726.771192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.771192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.771192 (E_RNA) where: Base-Base interactions energy: -471.846 where: short stacking energy: -223.774 Base-Backbone interact. energy: -0.090 local terms energy: -254.834693 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -74.475 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -632.877269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.877269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877269 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.221 local terms energy: -221.969668 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -622.736258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.736258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736258 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.586 local terms energy: -196.511925 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -54.459 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -412.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152256 (E_RNA) where: Base-Base interactions energy: -242.172 where: short stacking energy: -122.908 Base-Backbone interact. energy: -1.166 local terms energy: -168.814656 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -328.126587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.126587 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.258 local terms energy: -159.816232 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -241.622375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.622375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.622375 (E_RNA) where: Base-Base interactions energy: -105.396 where: short stacking energy: -50.538 Base-Backbone interact. energy: 0.090 local terms energy: -136.315620 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: 3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -195.169391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.169391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.169391 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -49.543 Base-Backbone interact. energy: 2.722 local terms energy: -133.123020 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 2.161 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -187.465042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.465042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.465042 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.411 local terms energy: -129.406727 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: 6.923 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: 186 Temperature: 0.900000 Total energy: -770.082563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.082563 (E_RNA) where: Base-Base interactions energy: -517.380 where: short stacking energy: -220.048 Base-Backbone interact. energy: -0.880 local terms energy: -251.822310 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -74.399 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -744.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.836805 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -211.232 Base-Backbone interact. energy: -1.512 local terms energy: -250.258229 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -70.624 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -702.580978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.580978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.580978 (E_RNA) where: Base-Base interactions energy: -475.112 where: short stacking energy: -210.261 Base-Backbone interact. energy: -0.630 local terms energy: -226.839016 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -661.374234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.374234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.374234 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -183.314 Base-Backbone interact. energy: -0.488 local terms energy: -235.232506 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -651.963548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.963548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.963548 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -178.635 Base-Backbone interact. energy: -0.428 local terms energy: -216.560594 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -24.761 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -405.766572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.766572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766572 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -129.246 Base-Backbone interact. energy: 0.102 local terms energy: -169.588130 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -23.551 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -316.339014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.339014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.339014 (E_RNA) where: Base-Base interactions energy: -169.362 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.582 local terms energy: -146.394487 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -231.936908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.936908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936908 (E_RNA) where: Base-Base interactions energy: -81.354 where: short stacking energy: -54.108 Base-Backbone interact. energy: 0.153 local terms energy: -150.735916 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -2.879 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -189.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.226414 (E_RNA) where: Base-Base interactions energy: -65.210 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.679 local terms energy: -123.337681 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: 7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -184.947385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.947385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.947385 (E_RNA) where: Base-Base interactions energy: -55.150 where: short stacking energy: -55.650 Base-Backbone interact. energy: 8.008 local terms energy: -137.805310 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -778.058325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.058325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.058325 (E_RNA) where: Base-Base interactions energy: -536.103 where: short stacking energy: -221.253 Base-Backbone interact. energy: 0.210 local terms energy: -242.165130 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -765.081995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.081995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.081995 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -236.383 Base-Backbone interact. energy: -0.721 local terms energy: -259.615391 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -716.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695595 (E_RNA) where: Base-Base interactions energy: -477.952 where: short stacking energy: -216.944 Base-Backbone interact. energy: -0.224 local terms energy: -238.519743 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -68.953 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -635.132241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.132241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132241 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -192.228 Base-Backbone interact. energy: -1.195 local terms energy: -222.209762 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -34.073 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -601.264281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.264281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.264281 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.894 local terms energy: -204.643542 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.018 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -451.368899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368899 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.529 local terms energy: -194.583004 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -31.720 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: 187 Temperature: 1.200000 Total energy: -287.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.821071 (E_RNA) where: Base-Base interactions energy: -144.768 where: short stacking energy: -86.982 Base-Backbone interact. energy: 1.926 local terms energy: -144.979831 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -10.383 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -202.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.956530 (E_RNA) where: Base-Base interactions energy: -65.702 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.673 local terms energy: -136.582345 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -2.399 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -191.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.315269 (E_RNA) where: Base-Base interactions energy: -78.106 where: short stacking energy: -61.247 Base-Backbone interact. energy: 1.907 local terms energy: -115.116168 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: 5.147 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -183.708048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.708048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.708048 (E_RNA) where: Base-Base interactions energy: -74.307 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.666 local terms energy: -108.735202 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -14.641 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -771.260004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.260004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.260004 (E_RNA) where: Base-Base interactions energy: -520.144 where: short stacking energy: -220.796 Base-Backbone interact. energy: 0.033 local terms energy: -251.148943 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -743.636572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.636572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.636572 (E_RNA) where: Base-Base interactions energy: -493.958 where: short stacking energy: -223.104 Base-Backbone interact. energy: -0.115 local terms energy: -249.563758 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -71.090 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -699.927073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.927073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.927073 (E_RNA) where: Base-Base interactions energy: -457.671 where: short stacking energy: -208.453 Base-Backbone interact. energy: -0.397 local terms energy: -241.859098 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -72.033 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -597.992692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992692 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.400 local terms energy: -221.675981 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -47.577 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -550.372540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.372540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372540 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.613 local terms energy: -205.141818 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -440.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.698885 (E_RNA) where: Base-Base interactions energy: -257.667 where: short stacking energy: -117.283 Base-Backbone interact. energy: 0.149 local terms energy: -183.180412 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -303.132847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.132847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.132847 (E_RNA) where: Base-Base interactions energy: -165.291 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.839 local terms energy: -137.003214 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -2.945 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -224.380445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.380445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380445 (E_RNA) where: Base-Base interactions energy: -86.561 where: short stacking energy: -74.081 Base-Backbone interact. energy: 3.178 local terms energy: -140.997034 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -210.105958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.105958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105958 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.580 local terms energy: -134.953876 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -195.655046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655046 (E_RNA) where: Base-Base interactions energy: -75.261 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.815 local terms energy: -119.579960 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -766.361022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.361022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.361022 (E_RNA) where: Base-Base interactions energy: -522.268 where: short stacking energy: -214.269 Base-Backbone interact. energy: -0.231 local terms energy: -243.861736 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -73.043 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -726.462828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.462828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.462828 (E_RNA) where: Base-Base interactions energy: -481.942 where: short stacking energy: -206.198 Base-Backbone interact. energy: 0.033 local terms energy: -244.553592 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -705.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880426 (E_RNA) where: Base-Base interactions energy: -457.057 where: short stacking energy: -217.421 Base-Backbone interact. energy: -0.729 local terms energy: -248.094862 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -602.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429179 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -174.957 Base-Backbone interact. energy: -2.085 local terms energy: -219.956647 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -573.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200814 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.463 local terms energy: -196.500538 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -43.932 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -435.201696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.201696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.201696 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -127.709 Base-Backbone interact. energy: -1.456 local terms energy: -170.487642 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -328.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.342653 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.367 local terms energy: -143.995649 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -215.640996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640996 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -56.931 Base-Backbone interact. energy: -2.169 local terms energy: -138.430854 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -1.420 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -199.820508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.820508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820508 (E_RNA) where: Base-Base interactions energy: -61.314 where: short stacking energy: -58.789 Base-Backbone interact. energy: 0.085 local terms energy: -138.591523 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -205.869855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.869855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.869855 (E_RNA) where: Base-Base interactions energy: -79.191 where: short stacking energy: -55.900 Base-Backbone interact. energy: 0.557 local terms energy: -127.236253 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -763.690915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.690915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.690915 (E_RNA) where: Base-Base interactions energy: -518.765 where: short stacking energy: -219.910 Base-Backbone interact. energy: 0.540 local terms energy: -245.465593 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -753.257739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.257739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.257739 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -226.440 Base-Backbone interact. energy: -2.176 local terms energy: -249.544155 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -706.900258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.900258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.900258 (E_RNA) where: Base-Base interactions energy: -469.934 where: short stacking energy: -215.606 Base-Backbone interact. energy: -0.330 local terms energy: -236.636570 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -71.084 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -626.101357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.101357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.101357 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -189.545 Base-Backbone interact. energy: -1.448 local terms energy: -209.610827 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -53.266 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.317100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317100 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -163.288 Base-Backbone interact. energy: -1.354 local terms energy: -211.523383 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -415.055559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.055559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.055559 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -109.943 Base-Backbone interact. energy: 0.830 local terms energy: -169.949602 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -321.182816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.182816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.182816 (E_RNA) where: Base-Base interactions energy: -158.179 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.781 local terms energy: -162.222924 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -202.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.793693 (E_RNA) where: Base-Base interactions energy: -67.927 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.604 local terms energy: -134.262395 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -215.520722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.520722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.520722 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -56.635 Base-Backbone interact. energy: -1.384 local terms energy: -140.065466 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -1.124 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -179.004411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.004411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.004411 (E_RNA) where: Base-Base interactions energy: -57.177 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.685 local terms energy: -121.141972 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: 8.895 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -761.725858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.725858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.725858 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -214.754 Base-Backbone interact. energy: 1.188 local terms energy: -240.988608 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -69.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -751.535925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.535925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.535925 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -229.655 Base-Backbone interact. energy: -0.689 local terms energy: -258.229363 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -76.863 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -724.399210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.399210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.399210 (E_RNA) where: Base-Base interactions energy: -477.122 where: short stacking energy: -225.488 Base-Backbone interact. energy: -0.403 local terms energy: -246.874516 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -640.299019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.299019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.299019 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -190.582 Base-Backbone interact. energy: -0.732 local terms energy: -232.723959 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -61.895 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -615.556963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.556963 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -177.724 Base-Backbone interact. energy: -0.505 local terms energy: -223.624572 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -51.789 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -413.685004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.685004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.685004 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -115.504 Base-Backbone interact. energy: 0.922 local terms energy: -173.060622 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -255.380195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.380195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.380195 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -67.208 Base-Backbone interact. energy: 0.679 local terms energy: -143.990786 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -220.098701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.098701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098701 (E_RNA) where: Base-Base interactions energy: -77.723 where: short stacking energy: -72.162 Base-Backbone interact. energy: -0.138 local terms energy: -142.237118 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -227.878289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.878289 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.282 local terms energy: -134.975199 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -193.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505026 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.057 local terms energy: -129.266768 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: 9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -758.885861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.885861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.885861 (E_RNA) where: Base-Base interactions energy: -518.325 where: short stacking energy: -220.668 Base-Backbone interact. energy: -0.469 local terms energy: -240.091368 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -74.337 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -750.773728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.773728 (E_RNA) where: Base-Base interactions energy: -510.319 where: short stacking energy: -201.960 Base-Backbone interact. energy: -1.349 local terms energy: -239.105895 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -65.644 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -717.024875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.024875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.024875 (E_RNA) where: Base-Base interactions energy: -476.560 where: short stacking energy: -222.425 Base-Backbone interact. energy: -0.131 local terms energy: -240.334073 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -642.347907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.347907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.347907 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -182.184 Base-Backbone interact. energy: -0.781 local terms energy: -223.235693 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -22.192 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -610.391072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391072 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -180.716 Base-Backbone interact. energy: -0.985 local terms energy: -211.786749 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -54.537 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -495.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998160 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.164 local terms energy: -181.505803 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -32.945 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -286.163069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163069 (E_RNA) where: Base-Base interactions energy: -147.933 where: short stacking energy: -80.773 Base-Backbone interact. energy: -1.690 local terms energy: -136.540491 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -6.040 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -231.101783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101783 (E_RNA) where: Base-Base interactions energy: -90.985 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.458 local terms energy: -139.657926 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: 4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -207.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.287134 (E_RNA) where: Base-Base interactions energy: -64.602 where: short stacking energy: -59.218 Base-Backbone interact. energy: 0.128 local terms energy: -142.812681 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -209.149816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.149816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.149816 (E_RNA) where: Base-Base interactions energy: -99.308 where: short stacking energy: -48.938 Base-Backbone interact. energy: 1.304 local terms energy: -111.146127 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -768.459882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.459882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.459882 (E_RNA) where: Base-Base interactions energy: -524.088 where: short stacking energy: -221.143 Base-Backbone interact. energy: -1.580 local terms energy: -242.792099 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -747.346151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.346151 (E_RNA) where: Base-Base interactions energy: -513.399 where: short stacking energy: -204.518 Base-Backbone interact. energy: 3.001 local terms energy: -236.947502 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -33.539 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -719.617928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.617928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.617928 (E_RNA) where: Base-Base interactions energy: -482.321 where: short stacking energy: -223.477 Base-Backbone interact. energy: -1.518 local terms energy: -235.778892 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.768554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768554 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.680 local terms energy: -208.149416 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -628.399811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.399811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399811 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.309 local terms energy: -216.494238 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -20.845 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -434.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784691 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.496 local terms energy: -171.573176 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -28.874 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -284.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.787331 (E_RNA) where: Base-Base interactions energy: -136.173 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.364 local terms energy: -148.249986 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -213.014037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014037 (E_RNA) where: Base-Base interactions energy: -94.947 where: short stacking energy: -67.321 Base-Backbone interact. energy: 1.443 local terms energy: -119.510127 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 5.554 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: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -227.363501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.363501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.363501 (E_RNA) where: Base-Base interactions energy: -102.477 where: short stacking energy: -64.895 Base-Backbone interact. energy: 0.890 local terms energy: -125.776920 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -6.378 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -193.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.887883 (E_RNA) where: Base-Base interactions energy: -73.553 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.236 local terms energy: -120.098550 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: 4.996 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: 194 Temperature: 0.900000 Total energy: -766.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.017822 (E_RNA) where: Base-Base interactions energy: -513.611 where: short stacking energy: -226.566 Base-Backbone interact. energy: -0.623 local terms energy: -251.783717 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -775.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.783015 (E_RNA) where: Base-Base interactions energy: -507.266 where: short stacking energy: -213.439 Base-Backbone interact. energy: -0.374 local terms energy: -268.143578 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -706.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.528046 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -213.765 Base-Backbone interact. energy: -0.178 local terms energy: -242.742571 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -64.950 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -601.079374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079374 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -175.843 Base-Backbone interact. energy: -1.759 local terms energy: -216.384535 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -53.785 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -639.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.482672 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -187.855 Base-Backbone interact. energy: -0.190 local terms energy: -211.356686 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -64.055 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -488.741686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741686 (E_RNA) where: Base-Base interactions energy: -299.563 where: short stacking energy: -137.973 Base-Backbone interact. energy: -1.651 local terms energy: -187.527613 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -35.826 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -234.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.184223 (E_RNA) where: Base-Base interactions energy: -89.820 where: short stacking energy: -78.286 Base-Backbone interact. energy: -0.899 local terms energy: -143.464671 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -223.480424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.480424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.480424 (E_RNA) where: Base-Base interactions energy: -87.055 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.312 local terms energy: -136.113487 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: 4.499 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -209.069005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.069005 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -44.948 Base-Backbone interact. energy: 1.457 local terms energy: -122.694660 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: 6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -201.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.710302 (E_RNA) where: Base-Base interactions energy: -74.090 where: short stacking energy: -53.141 Base-Backbone interact. energy: 1.615 local terms energy: -129.234988 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: 8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -760.105962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.105962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.105962 (E_RNA) where: Base-Base interactions energy: -512.269 where: short stacking energy: -234.898 Base-Backbone interact. energy: -1.035 local terms energy: -246.802622 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -74.831 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: 195 Temperature: 0.950000 Total energy: -771.396695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.396695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.396695 (E_RNA) where: Base-Base interactions energy: -506.501 where: short stacking energy: -221.446 Base-Backbone interact. energy: -1.394 local terms energy: -263.502340 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -691.831565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.831565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.831565 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -206.261 Base-Backbone interact. energy: -0.330 local terms energy: -247.738737 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -654.231643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.231643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.231643 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -194.108 Base-Backbone interact. energy: -1.191 local terms energy: -236.002986 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -66.081 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -567.520644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520644 (E_RNA) where: Base-Base interactions energy: -353.543 where: short stacking energy: -159.544 Base-Backbone interact. energy: -1.069 local terms energy: -212.908643 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.468 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -438.227465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.227465 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.998 local terms energy: -178.059805 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -220.430963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.430963 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.313 local terms energy: -151.640200 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.758 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -272.739061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.739061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739061 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.064 local terms energy: -166.061066 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -11.094 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -208.611144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.611144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.611144 (E_RNA) where: Base-Base interactions energy: -74.341 where: short stacking energy: -45.261 Base-Backbone interact. energy: -3.122 local terms energy: -131.148437 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -184.988001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.988001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.988001 (E_RNA) where: Base-Base interactions energy: -65.741 where: short stacking energy: -47.459 Base-Backbone interact. energy: 2.344 local terms energy: -121.591456 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -775.889657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.889657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.889657 (E_RNA) where: Base-Base interactions energy: -512.919 where: short stacking energy: -225.511 Base-Backbone interact. energy: -1.040 local terms energy: -261.930307 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -76.461 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -762.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.112198 (E_RNA) where: Base-Base interactions energy: -530.634 where: short stacking energy: -221.163 Base-Backbone interact. energy: -0.694 local terms energy: -230.784667 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -698.694077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.694077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.694077 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -213.149 Base-Backbone interact. energy: 0.031 local terms energy: -227.522753 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.468 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: 196 Temperature: 1.050000 Total energy: -652.159623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.159623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.159623 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.336 local terms energy: -232.766641 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -62.925 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -600.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373699 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.569 local terms energy: -208.798123 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -50.748 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -448.230129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.230129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.230129 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.848 local terms energy: -166.329701 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -292.540903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.540903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540903 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -82.891 Base-Backbone interact. energy: 1.936 local terms energy: -150.153735 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -206.696760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696760 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -58.452 Base-Backbone interact. energy: 0.988 local terms energy: -125.897389 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -192.445324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.445324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445324 (E_RNA) where: Base-Base interactions energy: -65.836 where: short stacking energy: -57.057 Base-Backbone interact. energy: -1.729 local terms energy: -124.880503 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: 2.103 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -185.019345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.019345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.019345 (E_RNA) where: Base-Base interactions energy: -51.297 where: short stacking energy: -43.941 Base-Backbone interact. energy: -1.127 local terms energy: -132.596017 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -765.020342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.020342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020342 (E_RNA) where: Base-Base interactions energy: -511.321 where: short stacking energy: -228.439 Base-Backbone interact. energy: 1.298 local terms energy: -254.997342 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -34.742 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -764.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.473152 (E_RNA) where: Base-Base interactions energy: -519.283 where: short stacking energy: -219.222 Base-Backbone interact. energy: 1.862 local terms energy: -247.052293 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -691.923348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923348 (E_RNA) where: Base-Base interactions energy: -472.601 where: short stacking energy: -206.930 Base-Backbone interact. energy: 1.042 local terms energy: -220.365076 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -60.895 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -654.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.737740 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -201.102 Base-Backbone interact. energy: 1.451 local terms energy: -219.580910 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -576.017875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017875 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -164.056 Base-Backbone interact. energy: -1.383 local terms energy: -215.780911 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -52.780 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -472.145910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.145910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.145910 (E_RNA) where: Base-Base interactions energy: -288.809 where: short stacking energy: -137.849 Base-Backbone interact. energy: -1.754 local terms energy: -181.582780 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -30.229 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -307.450556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.450556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.450556 (E_RNA) where: Base-Base interactions energy: -147.965 where: short stacking energy: -89.371 Base-Backbone interact. energy: 1.949 local terms energy: -161.434511 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -18.790 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -220.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458831 (E_RNA) where: Base-Base interactions energy: -82.439 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.041 local terms energy: -137.978958 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -197.023597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.023597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.023597 (E_RNA) where: Base-Base interactions energy: -72.000 where: short stacking energy: -34.332 Base-Backbone interact. energy: 1.654 local terms energy: -126.677957 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: 13.106 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -197.926389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.926389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.926389 (E_RNA) where: Base-Base interactions energy: -75.844 where: short stacking energy: -50.013 Base-Backbone interact. energy: -1.033 local terms energy: -121.048978 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -7.033 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -793.502430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.502430 (E_RNA) where: Base-Base interactions energy: -536.551 where: short stacking energy: -228.346 Base-Backbone interact. energy: -0.217 local terms energy: -256.733931 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -79.047 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: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -751.256484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.256484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.256484 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -217.243 Base-Backbone interact. energy: -1.582 local terms energy: -257.619337 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -695.383843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.383843 (E_RNA) where: Base-Base interactions energy: -461.875 where: short stacking energy: -221.691 Base-Backbone interact. energy: 2.446 local terms energy: -235.955650 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -66.012 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: 198 Temperature: 1.050000 Total energy: -674.107482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.107482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.107482 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -198.427 Base-Backbone interact. energy: -0.647 local terms energy: -240.138390 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -63.969 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -597.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881426 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.616 local terms energy: -211.330406 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -474.112075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.112075 (E_RNA) where: Base-Base interactions energy: -300.266 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.506 local terms energy: -173.340829 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -32.643 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -296.872090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.872090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.872090 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -81.367 Base-Backbone interact. energy: -1.327 local terms energy: -155.264368 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -7.562 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -215.557235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.557235 (E_RNA) where: Base-Base interactions energy: -70.230 where: short stacking energy: -53.796 Base-Backbone interact. energy: -1.526 local terms energy: -143.801698 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: 3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -215.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.988242 (E_RNA) where: Base-Base interactions energy: -67.516 where: short stacking energy: -53.665 Base-Backbone interact. energy: 1.295 local terms energy: -149.767855 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -193.905236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.905236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.905236 (E_RNA) where: Base-Base interactions energy: -66.878 where: short stacking energy: -44.450 Base-Backbone interact. energy: 0.647 local terms energy: -127.674795 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 3.946 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -784.712108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.712108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.712108 (E_RNA) where: Base-Base interactions energy: -534.351 where: short stacking energy: -225.938 Base-Backbone interact. energy: -0.407 local terms energy: -249.953989 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -756.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.440133 (E_RNA) where: Base-Base interactions energy: -501.000 where: short stacking energy: -217.625 Base-Backbone interact. energy: -1.446 local terms energy: -253.994780 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -706.398470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.398470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.398470 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -211.235 Base-Backbone interact. energy: 1.772 local terms energy: -229.379066 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -33.668 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -656.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.423796 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.095 local terms energy: -223.189167 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -585.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035975 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -172.972 Base-Backbone interact. energy: 0.417 local terms energy: -204.352965 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -50.522 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -546.998755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998755 (E_RNA) where: Base-Base interactions energy: -327.193 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.542 local terms energy: -219.263859 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -273.731774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731774 (E_RNA) where: Base-Base interactions energy: -114.039 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.368 local terms energy: -159.324394 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -225.917622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.917622 (E_RNA) where: Base-Base interactions energy: -92.208 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.934 local terms energy: -132.775713 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -205.388085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.388085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.388085 (E_RNA) where: Base-Base interactions energy: -81.735 where: short stacking energy: -50.430 Base-Backbone interact. energy: 0.475 local terms energy: -124.127158 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: 7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -190.824175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.824175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.824175 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -45.281 Base-Backbone interact. energy: -0.199 local terms energy: -119.426832 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -17.248 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -788.632469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.632469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.632469 (E_RNA) where: Base-Base interactions energy: -536.365 where: short stacking energy: -221.058 Base-Backbone interact. energy: -2.050 local terms energy: -250.217095 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -753.711143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.711143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.711143 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.385 local terms energy: -242.578306 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -717.754470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.754470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.754470 (E_RNA) where: Base-Base interactions energy: -481.778 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.296 local terms energy: -235.680295 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -69.057 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -632.395350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.395350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.395350 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.382 local terms energy: -220.957643 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784845 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -166.842 Base-Backbone interact. energy: 0.722 local terms energy: -207.237154 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -496.671771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.671771 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.966 local terms energy: -179.403911 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -28.937 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -254.733491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.733491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.733491 (E_RNA) where: Base-Base interactions energy: -117.222 where: short stacking energy: -70.097 Base-Backbone interact. energy: -1.592 local terms energy: -135.919486 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -231.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.707559 (E_RNA) where: Base-Base interactions energy: -86.212 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.698 local terms energy: -144.797760 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -216.121816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.121816 (E_RNA) where: Base-Base interactions energy: -81.806 where: short stacking energy: -53.551 Base-Backbone interact. energy: 0.494 local terms energy: -134.809067 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: 11.322 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -182.843104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.843104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.843104 (E_RNA) where: Base-Base interactions energy: -47.397 where: short stacking energy: -41.275 Base-Backbone interact. energy: 1.434 local terms energy: -136.880116 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -792.589586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.589586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.589586 (E_RNA) where: Base-Base interactions energy: -528.375 where: short stacking energy: -232.516 Base-Backbone interact. energy: -0.009 local terms energy: -264.205156 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -79.073 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -750.722645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.722645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.722645 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -218.024 Base-Backbone interact. energy: -0.902 local terms energy: -256.311441 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -78.095 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -715.199131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.199131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.199131 (E_RNA) where: Base-Base interactions energy: -482.638 where: short stacking energy: -224.484 Base-Backbone interact. energy: -0.195 local terms energy: -232.365235 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -67.985 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: 201 Temperature: 1.050000 Total energy: -645.808478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.808478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.808478 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -178.420 Base-Backbone interact. energy: 0.495 local terms energy: -227.842082 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -58.751 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -608.789321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789321 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.168 local terms energy: -219.221191 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -54.730 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -512.123494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.123494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123494 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -141.425 Base-Backbone interact. energy: -1.125 local terms energy: -189.001465 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -228.093490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.093490 (E_RNA) where: Base-Base interactions energy: -96.837 where: short stacking energy: -69.710 Base-Backbone interact. energy: -1.330 local terms energy: -129.926620 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -20.305 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -304.576352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.576352 (E_RNA) where: Base-Base interactions energy: -155.988 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.864 local terms energy: -147.724331 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -200.313208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.313208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313208 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -48.638 Base-Backbone interact. energy: 0.703 local terms energy: -144.937543 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -203.461411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461411 (E_RNA) where: Base-Base interactions energy: -81.023 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.309 local terms energy: -122.129800 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -2.158 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: 202 Temperature: 0.900000 Total energy: -785.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.877651 (E_RNA) where: Base-Base interactions energy: -520.697 where: short stacking energy: -221.981 Base-Backbone interact. energy: -0.274 local terms energy: -264.906314 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -763.030051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.030051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.030051 (E_RNA) where: Base-Base interactions energy: -511.672 where: short stacking energy: -220.864 Base-Backbone interact. energy: -0.854 local terms energy: -250.504216 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -77.834 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -710.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.944730 (E_RNA) where: Base-Base interactions energy: -480.381 where: short stacking energy: -218.177 Base-Backbone interact. energy: -0.501 local terms energy: -230.063565 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -65.997 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -650.981900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.981900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.981900 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -192.480 Base-Backbone interact. energy: -0.184 local terms energy: -219.342658 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -64.400 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -536.573723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573723 (E_RNA) where: Base-Base interactions energy: -329.886 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.772 local terms energy: -205.916620 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -589.309444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309444 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.170 local terms energy: -207.548885 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -46.343 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: 202 Temperature: 1.200000 Total energy: -275.857633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.857633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.857633 (E_RNA) where: Base-Base interactions energy: -125.937 where: short stacking energy: -82.413 Base-Backbone interact. energy: -1.626 local terms energy: -148.294584 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -4.712 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -222.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922589 (E_RNA) where: Base-Base interactions energy: -79.643 where: short stacking energy: -54.982 Base-Backbone interact. energy: -1.886 local terms energy: -141.393311 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -1.723 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -192.213427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.213427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.213427 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -46.413 Base-Backbone interact. energy: -0.314 local terms energy: -144.810326 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: 4.234 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -184.025216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.025216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025216 (E_RNA) where: Base-Base interactions energy: -60.931 where: short stacking energy: -43.811 Base-Backbone interact. energy: -1.090 local terms energy: -122.004395 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: 7.515 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -783.788153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.788153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.788153 (E_RNA) where: Base-Base interactions energy: -537.189 where: short stacking energy: -231.395 Base-Backbone interact. energy: -1.181 local terms energy: -245.418308 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -77.230 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: 203 Temperature: 0.950000 Total energy: -735.678661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.678661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.678661 (E_RNA) where: Base-Base interactions energy: -488.996 where: short stacking energy: -231.377 Base-Backbone interact. energy: 0.159 local terms energy: -246.842323 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -71.852 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -713.515914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.515914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.515914 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -210.673 Base-Backbone interact. energy: -2.403 local terms energy: -241.818374 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -642.085990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.085990 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -192.650 Base-Backbone interact. energy: -0.269 local terms energy: -224.660507 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -59.627 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -531.507905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507905 (E_RNA) where: Base-Base interactions energy: -345.424 where: short stacking energy: -146.063 Base-Backbone interact. energy: -1.473 local terms energy: -184.611363 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -44.424 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -592.196934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196934 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -155.882 Base-Backbone interact. energy: -1.476 local terms energy: -208.729746 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -49.783 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -297.254743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.254743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.254743 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.972 local terms energy: -148.225932 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -220.103559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.103559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.103559 (E_RNA) where: Base-Base interactions energy: -82.489 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.909 local terms energy: -136.706045 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -229.064030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064030 (E_RNA) where: Base-Base interactions energy: -97.909 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.548 local terms energy: -130.606801 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -4.380 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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -189.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.553306 (E_RNA) where: Base-Base interactions energy: -77.690 where: short stacking energy: -48.543 Base-Backbone interact. energy: 0.473 local terms energy: -112.336150 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 5.880 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -782.506877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.506877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.506877 (E_RNA) where: Base-Base interactions energy: -526.296 where: short stacking energy: -231.242 Base-Backbone interact. energy: -0.526 local terms energy: -255.684847 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -735.804764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.804764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.804764 (E_RNA) where: Base-Base interactions energy: -489.324 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.208 local terms energy: -246.272890 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -699.414933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.414933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.414933 (E_RNA) where: Base-Base interactions energy: -458.238 where: short stacking energy: -197.931 Base-Backbone interact. energy: 0.253 local terms energy: -241.429699 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -72.350 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -631.007460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.007460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007460 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -181.371 Base-Backbone interact. energy: -0.471 local terms energy: -222.965987 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -28.619 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -584.559366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559366 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.216 local terms energy: -209.618761 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -586.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116480 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.483 local terms energy: -206.340930 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -50.969 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -290.285317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285317 (E_RNA) where: Base-Base interactions energy: -127.535 where: short stacking energy: -92.264 Base-Backbone interact. energy: -1.657 local terms energy: -161.093084 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -213.957496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.957496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.957496 (E_RNA) where: Base-Base interactions energy: -74.557 where: short stacking energy: -69.298 Base-Backbone interact. energy: 0.096 local terms energy: -139.496366 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -19.917 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -203.784067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.784067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.784067 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.761 local terms energy: -116.908300 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 15.073 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -185.822333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.822333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.822333 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.840 local terms energy: -133.003281 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: 4.437 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: 205 Temperature: 0.900000 Total energy: -782.065674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.065674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.065674 (E_RNA) where: Base-Base interactions energy: -531.093 where: short stacking energy: -236.725 Base-Backbone interact. energy: -0.712 local terms energy: -250.261098 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -76.180 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: 205 Temperature: 0.950000 Total energy: -749.232737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.232737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.232737 (E_RNA) where: Base-Base interactions energy: -503.094 where: short stacking energy: -223.141 Base-Backbone interact. energy: -2.012 local terms energy: -244.126502 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -707.607875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.607875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.607875 (E_RNA) where: Base-Base interactions energy: -472.275 where: short stacking energy: -224.458 Base-Backbone interact. energy: -1.540 local terms energy: -233.792929 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -641.866595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.866595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.866595 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.112 local terms energy: -230.509176 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -58.579 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -576.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593435 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -168.034 Base-Backbone interact. energy: 1.558 local terms energy: -204.231907 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -44.276 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -593.847501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847501 (E_RNA) where: Base-Base interactions energy: -374.503 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.404 local terms energy: -218.940594 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -296.836002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.836002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.836002 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -74.609 Base-Backbone interact. energy: 1.111 local terms energy: -149.423188 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -6.692 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -222.854644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.854644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.854644 (E_RNA) where: Base-Base interactions energy: -71.968 where: short stacking energy: -71.946 Base-Backbone interact. energy: 0.558 local terms energy: -151.444528 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -187.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.502545 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -49.032 Base-Backbone interact. energy: -1.081 local terms energy: -131.923300 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.914 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -190.166492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.166492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.166492 (E_RNA) where: Base-Base interactions energy: -74.535 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.721 local terms energy: -114.911018 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: 4.293 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -772.217185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.217185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.217185 (E_RNA) where: Base-Base interactions energy: -525.458 where: short stacking energy: -211.834 Base-Backbone interact. energy: 0.816 local terms energy: -247.575694 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -768.015861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.015861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.015861 (E_RNA) where: Base-Base interactions energy: -523.891 where: short stacking energy: -222.323 Base-Backbone interact. energy: -1.566 local terms energy: -242.558450 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -678.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.894510 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -200.548 Base-Backbone interact. energy: -0.162 local terms energy: -238.007599 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -664.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.742119 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.770 local terms energy: -228.371221 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -584.189910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189910 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -167.894 Base-Backbone interact. energy: 0.590 local terms energy: -209.666614 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.121 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.650999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650999 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.070 local terms energy: -198.110811 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -28.413 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -303.597523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.597523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.597523 (E_RNA) where: Base-Base interactions energy: -135.468 where: short stacking energy: -82.219 Base-Backbone interact. energy: -1.830 local terms energy: -166.298830 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -16.716 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -207.396455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.396455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.396455 (E_RNA) where: Base-Base interactions energy: -71.119 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.899 local terms energy: -135.379146 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -204.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.278619 (E_RNA) where: Base-Base interactions energy: -61.478 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.738 local terms energy: -142.062491 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: 9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -193.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.144959 (E_RNA) where: Base-Base interactions energy: -66.625 where: short stacking energy: -43.395 Base-Backbone interact. energy: -1.516 local terms energy: -125.004475 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -24.256 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -782.604462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.604462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.604462 (E_RNA) where: Base-Base interactions energy: -542.864 where: short stacking energy: -220.800 Base-Backbone interact. energy: -2.575 local terms energy: -237.164815 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -71.365 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: 207 Temperature: 0.950000 Total energy: -767.447704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.447704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.447704 (E_RNA) where: Base-Base interactions energy: -507.826 where: short stacking energy: -233.204 Base-Backbone interact. energy: -1.068 local terms energy: -258.554470 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -665.132247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.132247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.132247 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -199.166 Base-Backbone interact. energy: -1.416 local terms energy: -219.676481 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -68.497 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -641.515395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.515395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.515395 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.158 local terms energy: -217.517167 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -54.477 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -598.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510608 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -165.389 Base-Backbone interact. energy: -1.443 local terms energy: -216.964241 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.567462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567462 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.120 local terms energy: -178.774640 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -38.914 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -255.711525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.711525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.711525 (E_RNA) where: Base-Base interactions energy: -122.409 where: short stacking energy: -67.677 Base-Backbone interact. energy: -2.163 local terms energy: -131.140103 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -234.045457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.045457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.045457 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -65.796 Base-Backbone interact. energy: 0.953 local terms energy: -143.124423 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: 1.269 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -196.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.922375 (E_RNA) where: Base-Base interactions energy: -61.999 where: short stacking energy: -45.387 Base-Backbone interact. energy: 2.029 local terms energy: -136.952201 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 2.094 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -208.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.615414 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -49.886 Base-Backbone interact. energy: -0.146 local terms energy: -127.191832 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: 2.775 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -784.235598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.235598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.235598 (E_RNA) where: Base-Base interactions energy: -525.875 where: short stacking energy: -226.844 Base-Backbone interact. energy: -1.031 local terms energy: -257.329828 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -78.857 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -759.888194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.888194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.888194 (E_RNA) where: Base-Base interactions energy: -520.980 where: short stacking energy: -224.294 Base-Backbone interact. energy: -0.424 local terms energy: -238.484292 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -75.166 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -697.391697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391697 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.866 local terms energy: -246.890434 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -666.597711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.597711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.597711 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -203.553 Base-Backbone interact. energy: 1.288 local terms energy: -220.217789 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.581532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581532 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.241 local terms energy: -218.187216 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -46.900 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -605.600098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.600098 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -184.497 Base-Backbone interact. energy: -1.611 local terms energy: -220.408781 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -275.998411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.998411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.998411 (E_RNA) where: Base-Base interactions energy: -129.526 where: short stacking energy: -65.845 Base-Backbone interact. energy: 3.100 local terms energy: -149.571922 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -270.699033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.699033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.699033 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.475 local terms energy: -150.701613 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -14.209 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -211.113283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.113283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.113283 (E_RNA) where: Base-Base interactions energy: -86.005 where: short stacking energy: -69.495 Base-Backbone interact. energy: -1.828 local terms energy: -123.280205 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -0.174 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -195.344225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.344225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.344225 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -52.542 Base-Backbone interact. energy: 1.973 local terms energy: -115.850797 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -7.289 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -782.630789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.630789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.630789 (E_RNA) where: Base-Base interactions energy: -529.011 where: short stacking energy: -225.411 Base-Backbone interact. energy: -0.196 local terms energy: -253.423360 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -741.266916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.266916 (E_RNA) where: Base-Base interactions energy: -495.782 where: short stacking energy: -213.256 Base-Backbone interact. energy: -1.048 local terms energy: -244.436520 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -717.276726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.276726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.276726 (E_RNA) where: Base-Base interactions energy: -471.787 where: short stacking energy: -204.312 Base-Backbone interact. energy: -0.397 local terms energy: -245.093243 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -66.941 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -660.904087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.904087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.904087 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.462 local terms energy: -221.430284 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -62.963 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -593.239035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239035 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -180.156 Base-Backbone interact. energy: 2.829 local terms energy: -195.155973 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -45.525 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -573.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678940 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -159.065 Base-Backbone interact. energy: -1.299 local terms energy: -209.913483 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -265.486364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.486364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.486364 (E_RNA) where: Base-Base interactions energy: -119.534 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.121 local terms energy: -145.830590 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -1.995 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -261.329438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.329438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329438 (E_RNA) where: Base-Base interactions energy: -115.345 where: short stacking energy: -69.343 Base-Backbone interact. energy: 0.962 local terms energy: -146.946774 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -207.950146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.950146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.950146 (E_RNA) where: Base-Base interactions energy: -83.175 where: short stacking energy: -57.204 Base-Backbone interact. energy: 1.889 local terms energy: -126.663983 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.874 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -181.233734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.233734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.233734 (E_RNA) where: Base-Base interactions energy: -68.872 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.692 local terms energy: -111.670025 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: 7.825 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -790.543815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.543815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.543815 (E_RNA) where: Base-Base interactions energy: -523.928 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.365 local terms energy: -266.251408 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -746.124675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.124675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.124675 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -217.651 Base-Backbone interact. energy: 1.389 local terms energy: -248.137780 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -67.726 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -711.099272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.099272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.099272 (E_RNA) where: Base-Base interactions energy: -467.264 where: short stacking energy: -209.066 Base-Backbone interact. energy: -0.593 local terms energy: -243.241750 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -71.237 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -655.873426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873426 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -186.346 Base-Backbone interact. energy: -0.816 local terms energy: -216.809048 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -57.919 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -589.778200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778200 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.849 local terms energy: -217.307266 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -53.142 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -539.025874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.025874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025874 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.245 local terms energy: -194.929641 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -241.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.081543 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -70.655 Base-Backbone interact. energy: -2.473 local terms energy: -154.976842 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -250.959536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.959536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.959536 (E_RNA) where: Base-Base interactions energy: -120.973 where: short stacking energy: -66.779 Base-Backbone interact. energy: -1.525 local terms energy: -128.461330 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -0.883 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -233.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.272492 (E_RNA) where: Base-Base interactions energy: -106.302 where: short stacking energy: -72.185 Base-Backbone interact. energy: 0.232 local terms energy: -127.203071 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -184.846283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.846283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.846283 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.303 local terms energy: -130.635819 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: 1.678 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -782.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.659698 (E_RNA) where: Base-Base interactions energy: -537.845 where: short stacking energy: -225.657 Base-Backbone interact. energy: 0.641 local terms energy: -245.455615 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -75.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -733.936094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.936094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.936094 (E_RNA) where: Base-Base interactions energy: -482.618 where: short stacking energy: -228.505 Base-Backbone interact. energy: -0.438 local terms energy: -250.880486 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -723.701439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.701439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.701439 (E_RNA) where: Base-Base interactions energy: -499.094 where: short stacking energy: -209.559 Base-Backbone interact. energy: -2.706 local terms energy: -221.901733 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -63.155 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -616.700431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.700431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.700431 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -193.473 Base-Backbone interact. energy: -0.019 local terms energy: -202.936334 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -55.028 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -637.777181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.777181 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -189.566 Base-Backbone interact. energy: -0.880 local terms energy: -213.247479 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -553.944099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944099 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.613 local terms energy: -188.456780 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -48.051 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -245.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.999212 (E_RNA) where: Base-Base interactions energy: -100.422 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.624 local terms energy: -144.952611 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -10.300 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -238.667625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.667625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.667625 (E_RNA) where: Base-Base interactions energy: -100.199 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.051 local terms energy: -138.417353 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -209.113698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.113698 (E_RNA) where: Base-Base interactions energy: -74.256 where: short stacking energy: -47.063 Base-Backbone interact. energy: 1.263 local terms energy: -136.120512 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: 8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -191.643865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643865 (E_RNA) where: Base-Base interactions energy: -80.990 where: short stacking energy: -60.411 Base-Backbone interact. energy: 1.230 local terms energy: -111.884235 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: 5.954 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -788.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.588000 (E_RNA) where: Base-Base interactions energy: -544.789 where: short stacking energy: -228.093 Base-Backbone interact. energy: -0.906 local terms energy: -242.892545 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -738.884343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.884343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.884343 (E_RNA) where: Base-Base interactions energy: -489.172 where: short stacking energy: -221.075 Base-Backbone interact. energy: -0.771 local terms energy: -248.940961 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -715.504492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.504492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.504492 (E_RNA) where: Base-Base interactions energy: -487.158 where: short stacking energy: -227.135 Base-Backbone interact. energy: 3.394 local terms energy: -231.740145 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -36.062 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -620.948974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.948974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.948974 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.556 local terms energy: -212.210588 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -607.812142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812142 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.250 local terms energy: -213.417543 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -50.977 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -568.271795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271795 (E_RNA) where: Base-Base interactions energy: -372.811 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.318 local terms energy: -195.143707 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -45.572 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: 212 Temperature: 1.200000 Total energy: -279.815592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815592 (E_RNA) where: Base-Base interactions energy: -132.305 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.990 local terms energy: -146.521191 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -18.461 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -230.768936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.768936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.768936 (E_RNA) where: Base-Base interactions energy: -92.436 where: short stacking energy: -73.378 Base-Backbone interact. energy: -2.416 local terms energy: -135.917252 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -6.046 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -204.124707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.124707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.124707 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -57.694 Base-Backbone interact. energy: 0.723 local terms energy: -135.729052 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -1.300 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -188.830524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.830524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.830524 (E_RNA) where: Base-Base interactions energy: -63.373 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.095 local terms energy: -125.363106 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -17.464 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -794.590054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.590054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.590054 (E_RNA) where: Base-Base interactions energy: -535.874 where: short stacking energy: -232.960 Base-Backbone interact. energy: -0.919 local terms energy: -257.797720 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -80.445 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -752.437248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.437248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.437248 (E_RNA) where: Base-Base interactions energy: -491.632 where: short stacking energy: -231.323 Base-Backbone interact. energy: -0.348 local terms energy: -260.457341 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -76.931 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -718.678717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.678717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.678717 (E_RNA) where: Base-Base interactions energy: -480.746 where: short stacking energy: -218.875 Base-Backbone interact. energy: -0.327 local terms energy: -237.605876 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -28.626 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -616.649382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.649382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649382 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -176.653 Base-Backbone interact. energy: -0.733 local terms energy: -216.856682 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -56.016 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -623.288259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.288259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.288259 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.942 local terms energy: -223.089756 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -559.077863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077863 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -158.323 Base-Backbone interact. energy: -1.061 local terms energy: -198.216879 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -250.527493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.527493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.527493 (E_RNA) where: Base-Base interactions energy: -108.893 where: short stacking energy: -58.091 Base-Backbone interact. energy: 0.976 local terms energy: -142.610369 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -211.587465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.587465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.587465 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.057 local terms energy: -160.437455 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -217.837079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.837079 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -41.668 Base-Backbone interact. energy: 0.468 local terms energy: -146.018737 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: 6.029 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -190.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.588871 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.646 local terms energy: -118.064175 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -779.155507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.155507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.155507 (E_RNA) where: Base-Base interactions energy: -529.895 where: short stacking energy: -229.199 Base-Backbone interact. energy: -0.470 local terms energy: -248.790457 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -80.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -730.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.034717 (E_RNA) where: Base-Base interactions energy: -480.899 where: short stacking energy: -208.154 Base-Backbone interact. energy: -0.448 local terms energy: -248.687625 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -69.081 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -732.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.806390 (E_RNA) where: Base-Base interactions energy: -480.144 where: short stacking energy: -221.518 Base-Backbone interact. energy: -0.216 local terms energy: -252.446174 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -76.780 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -625.418810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.418810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.418810 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.786 local terms energy: -218.184566 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -51.326 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -621.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.212490 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.469 local terms energy: -211.496602 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -57.065 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -575.773885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773885 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -143.281 Base-Backbone interact. energy: -2.713 local terms energy: -205.090382 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -51.934 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -290.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.732429 (E_RNA) where: Base-Base interactions energy: -136.794 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.840 local terms energy: -153.098740 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -16.828 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -208.273931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.273931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.273931 (E_RNA) where: Base-Base interactions energy: -60.389 where: short stacking energy: -48.162 Base-Backbone interact. energy: -1.474 local terms energy: -146.411372 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -5.567 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -192.674374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.674374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.674374 (E_RNA) where: Base-Base interactions energy: -63.873 where: short stacking energy: -50.791 Base-Backbone interact. energy: 3.736 local terms energy: -132.536979 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: 1.827 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -198.268566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.268566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.268566 (E_RNA) where: Base-Base interactions energy: -70.330 where: short stacking energy: -68.749 Base-Backbone interact. energy: -1.101 local terms energy: -126.836888 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -1.325 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -781.430572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.430572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.430572 (E_RNA) where: Base-Base interactions energy: -531.027 where: short stacking energy: -224.264 Base-Backbone interact. energy: -1.435 local terms energy: -248.968857 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -75.944 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -731.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.387665 (E_RNA) where: Base-Base interactions energy: -484.709 where: short stacking energy: -215.961 Base-Backbone interact. energy: -0.619 local terms energy: -246.059483 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -745.621597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.621597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.621597 (E_RNA) where: Base-Base interactions energy: -505.391 where: short stacking energy: -210.148 Base-Backbone interact. energy: -1.571 local terms energy: -238.659399 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -628.167380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.167380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.167380 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -183.260 Base-Backbone interact. energy: -0.958 local terms energy: -225.369572 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.378 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -625.270023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.270023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.270023 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -183.425 Base-Backbone interact. energy: -1.072 local terms energy: -207.565778 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -59.413 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -586.212172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212172 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.801 local terms energy: -197.630683 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -41.883 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -301.729260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.729260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.729260 (E_RNA) where: Base-Base interactions energy: -152.554 where: short stacking energy: -99.118 Base-Backbone interact. energy: -4.064 local terms energy: -145.111290 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -194.388238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.388238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.388238 (E_RNA) where: Base-Base interactions energy: -70.545 where: short stacking energy: -51.871 Base-Backbone interact. energy: 0.585 local terms energy: -124.427833 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: 12.309 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -218.436660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.436660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.436660 (E_RNA) where: Base-Base interactions energy: -79.396 where: short stacking energy: -68.219 Base-Backbone interact. energy: 0.679 local terms energy: -139.719722 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -178.570695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.570695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.570695 (E_RNA) where: Base-Base interactions energy: -61.896 where: short stacking energy: -48.020 Base-Backbone interact. energy: -1.176 local terms energy: -115.498848 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: 13.047 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -792.527234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.527234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.527234 (E_RNA) where: Base-Base interactions energy: -531.574 where: short stacking energy: -228.876 Base-Backbone interact. energy: -0.165 local terms energy: -260.788264 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -82.062 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -723.159633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.159633 (E_RNA) where: Base-Base interactions energy: -486.932 where: short stacking energy: -211.990 Base-Backbone interact. energy: -0.903 local terms energy: -235.324311 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -726.224583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.224583 (E_RNA) where: Base-Base interactions energy: -473.202 where: short stacking energy: -202.222 Base-Backbone interact. energy: -0.635 local terms energy: -252.388103 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -668.908208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.908208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.908208 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.633 local terms energy: -230.134752 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -607.257701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257701 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.804 local terms energy: -216.129002 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -553.759421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759421 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -155.764 Base-Backbone interact. energy: -1.208 local terms energy: -205.482017 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.193 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -269.575126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.575126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.575126 (E_RNA) where: Base-Base interactions energy: -132.905 where: short stacking energy: -87.854 Base-Backbone interact. energy: -1.337 local terms energy: -135.332487 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -249.403314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.403314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.403314 (E_RNA) where: Base-Base interactions energy: -120.868 where: short stacking energy: -61.758 Base-Backbone interact. energy: 0.809 local terms energy: -129.344271 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -196.442349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.442349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.442349 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -61.807 Base-Backbone interact. energy: -1.322 local terms energy: -125.926463 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: 11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -182.291217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.291217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.291217 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -38.909 Base-Backbone interact. energy: 0.143 local terms energy: -139.127494 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: 10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -795.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.235434 (E_RNA) where: Base-Base interactions energy: -535.076 where: short stacking energy: -232.472 Base-Backbone interact. energy: -0.856 local terms energy: -259.303444 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -81.427 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -734.054827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.054827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.054827 (E_RNA) where: Base-Base interactions energy: -498.624 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.569 local terms energy: -234.861845 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -67.995 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -719.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.404199 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.266 local terms energy: -257.355037 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -71.814 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -611.937667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937667 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -178.324 Base-Backbone interact. energy: -0.964 local terms energy: -234.397293 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -57.633 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -628.744491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.744491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.744491 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -179.026 Base-Backbone interact. energy: -0.122 local terms energy: -218.738691 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -554.010825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010825 (E_RNA) where: Base-Base interactions energy: -371.277 where: short stacking energy: -154.671 Base-Backbone interact. energy: 0.547 local terms energy: -183.281026 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -292.510735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.510735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.510735 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -77.836 Base-Backbone interact. energy: 0.156 local terms energy: -150.732376 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -10.934 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -216.102798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.102798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.102798 (E_RNA) where: Base-Base interactions energy: -79.789 where: short stacking energy: -63.227 Base-Backbone interact. energy: -1.187 local terms energy: -135.127578 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -18.860 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -193.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.898370 (E_RNA) where: Base-Base interactions energy: -54.876 where: short stacking energy: -45.796 Base-Backbone interact. energy: 1.059 local terms energy: -140.081074 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -185.643041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.643041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.643041 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -39.911 Base-Backbone interact. energy: 2.120 local terms energy: -127.343030 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 15.206 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -773.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.782980 (E_RNA) where: Base-Base interactions energy: -526.603 where: short stacking energy: -227.947 Base-Backbone interact. energy: -0.854 local terms energy: -246.326030 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -37.010 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -724.951061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.951061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.951061 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -213.321 Base-Backbone interact. energy: -0.990 local terms energy: -248.033334 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -737.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.109921 (E_RNA) where: Base-Base interactions energy: -496.699 where: short stacking energy: -217.736 Base-Backbone interact. energy: -0.096 local terms energy: -240.315661 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -75.280 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -603.620511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620511 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -172.753 Base-Backbone interact. energy: -2.149 local terms energy: -210.497352 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -55.427 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -558.206155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206155 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -146.828 Base-Backbone interact. energy: -1.408 local terms energy: -199.510466 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -610.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018480 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.169 local terms energy: -210.992314 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -297.099730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.099730 (E_RNA) where: Base-Base interactions energy: -151.253 where: short stacking energy: -70.453 Base-Backbone interact. energy: 1.998 local terms energy: -147.843903 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -216.755098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.755098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.755098 (E_RNA) where: Base-Base interactions energy: -81.429 where: short stacking energy: -74.758 Base-Backbone interact. energy: 0.828 local terms energy: -136.153931 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -0.283 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -187.794537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.794537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.794537 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.428 local terms energy: -124.402736 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: 0.756 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -185.810408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.810408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810408 (E_RNA) where: Base-Base interactions energy: -71.307 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.706 local terms energy: -113.797095 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -778.105580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.105580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.105580 (E_RNA) where: Base-Base interactions energy: -516.387 where: short stacking energy: -217.825 Base-Backbone interact. energy: -0.182 local terms energy: -261.537397 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -724.465475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.465475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.465475 (E_RNA) where: Base-Base interactions energy: -493.578 where: short stacking energy: -202.652 Base-Backbone interact. energy: -0.614 local terms energy: -230.273707 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -736.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.188228 (E_RNA) where: Base-Base interactions energy: -487.079 where: short stacking energy: -220.718 Base-Backbone interact. energy: -0.410 local terms energy: -248.699204 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -28.730 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -594.656395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656395 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -169.745 Base-Backbone interact. energy: -1.909 local terms energy: -209.487047 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.413928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413928 (E_RNA) where: Base-Base interactions energy: -363.173 where: short stacking energy: -170.948 Base-Backbone interact. energy: -2.363 local terms energy: -216.878475 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -33.015 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -604.360098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360098 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.678 local terms energy: -193.102461 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -48.515 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -325.584225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.584225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.584225 (E_RNA) where: Base-Base interactions energy: -162.212 where: short stacking energy: -78.316 Base-Backbone interact. energy: -1.002 local terms energy: -162.370843 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -7.586 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -209.614139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.614139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.614139 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -59.725 Base-Backbone interact. energy: 2.634 local terms energy: -150.716414 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -226.484055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.484055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.484055 (E_RNA) where: Base-Base interactions energy: -79.287 where: short stacking energy: -71.450 Base-Backbone interact. energy: 0.138 local terms energy: -147.334322 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -193.536960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.536960 (E_RNA) where: Base-Base interactions energy: -59.951 where: short stacking energy: -35.844 Base-Backbone interact. energy: 0.638 local terms energy: -134.223772 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: 12.631 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -789.470693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.470693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.470693 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -226.254 Base-Backbone interact. energy: -0.187 local terms energy: -261.312621 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -80.875 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -719.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.205679 (E_RNA) where: Base-Base interactions energy: -479.565 where: short stacking energy: -209.562 Base-Backbone interact. energy: -0.197 local terms energy: -239.443661 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -67.224 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: 220 Temperature: 1.000000 Total energy: -730.740712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.740712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.740712 (E_RNA) where: Base-Base interactions energy: -470.174 where: short stacking energy: -218.138 Base-Backbone interact. energy: -0.054 local terms energy: -260.513112 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -82.972 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -615.777751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777751 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.610 local terms energy: -221.918062 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -622.038168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038168 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.366 local terms energy: -208.710187 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -554.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939486 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -155.656 Base-Backbone interact. energy: 1.303 local terms energy: -195.229610 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -46.593 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -364.240835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240835 (E_RNA) where: Base-Base interactions energy: -186.826 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.380 local terms energy: -177.034676 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -23.054 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -230.218369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.218369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.218369 (E_RNA) where: Base-Base interactions energy: -101.143 where: short stacking energy: -87.410 Base-Backbone interact. energy: 0.832 local terms energy: -129.907616 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -3.765 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -182.974092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.974092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.974092 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -48.124 Base-Backbone interact. energy: 0.840 local terms energy: -118.774313 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: 9.234 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -181.296813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.296813 (E_RNA) where: Base-Base interactions energy: -45.870 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.328 local terms energy: -135.098658 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -787.464346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.464346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.464346 (E_RNA) where: Base-Base interactions energy: -533.280 where: short stacking energy: -239.925 Base-Backbone interact. energy: 0.173 local terms energy: -254.356889 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -79.428 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -740.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.226968 (E_RNA) where: Base-Base interactions energy: -502.512 where: short stacking energy: -211.940 Base-Backbone interact. energy: -0.491 local terms energy: -237.223563 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -65.084 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -724.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.284881 (E_RNA) where: Base-Base interactions energy: -484.340 where: short stacking energy: -209.194 Base-Backbone interact. energy: -0.784 local terms energy: -239.160435 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -67.326 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -638.613821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.613821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.613821 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.516 local terms energy: -212.430885 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -576.453326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453326 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -158.779 Base-Backbone interact. energy: 1.004 local terms energy: -211.296851 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -41.579 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.142703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142703 (E_RNA) where: Base-Base interactions energy: -369.714 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.934 local terms energy: -199.494677 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -375.755768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.755768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755768 (E_RNA) where: Base-Base interactions energy: -210.914 where: short stacking energy: -125.786 Base-Backbone interact. energy: -1.870 local terms energy: -162.972351 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -26.477 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -242.229540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.229540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.229540 (E_RNA) where: Base-Base interactions energy: -102.580 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.758 local terms energy: -138.891894 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 1.965 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -193.830291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.830291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.830291 (E_RNA) where: Base-Base interactions energy: -75.050 where: short stacking energy: -44.650 Base-Backbone interact. energy: 1.835 local terms energy: -120.615419 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: 6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -195.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.948194 (E_RNA) where: Base-Base interactions energy: -86.045 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.470 local terms energy: -109.433565 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -788.895515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.895515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.895515 (E_RNA) where: Base-Base interactions energy: -526.961 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.951 local terms energy: -260.983499 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -752.269623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.269623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.269623 (E_RNA) where: Base-Base interactions energy: -504.116 where: short stacking energy: -225.375 Base-Backbone interact. energy: -0.233 local terms energy: -247.920575 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -69.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -707.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.145743 (E_RNA) where: Base-Base interactions energy: -463.837 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.284 local terms energy: -243.024714 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -29.205 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -633.506092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.506092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.506092 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.745 local terms energy: -209.883244 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -596.815095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815095 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -171.254 Base-Backbone interact. energy: 0.606 local terms energy: -225.712990 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -59.377 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962481 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -161.465 Base-Backbone interact. energy: 0.642 local terms energy: -196.789831 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -52.487 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -365.121294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121294 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -97.325 Base-Backbone interact. energy: -1.793 local terms energy: -155.588214 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -15.411 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -264.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.646011 (E_RNA) where: Base-Base interactions energy: -140.274 where: short stacking energy: -48.319 Base-Backbone interact. energy: -0.827 local terms energy: -123.544610 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -195.212304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212304 (E_RNA) where: Base-Base interactions energy: -66.857 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.876 local terms energy: -127.479471 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: 8.797 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -188.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.223366 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -52.272 Base-Backbone interact. energy: 3.441 local terms energy: -136.817359 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -787.950989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.950989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.950989 (E_RNA) where: Base-Base interactions energy: -524.108 where: short stacking energy: -222.294 Base-Backbone interact. energy: -0.404 local terms energy: -263.438811 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -745.243817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.243817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.243817 (E_RNA) where: Base-Base interactions energy: -492.728 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.881 local terms energy: -251.634830 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -731.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482213 (E_RNA) where: Base-Base interactions energy: -480.832 where: short stacking energy: -214.180 Base-Backbone interact. energy: -1.077 local terms energy: -249.573213 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -620.098981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.098981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.098981 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -195.576 Base-Backbone interact. energy: -0.675 local terms energy: -209.410767 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -50.825 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -614.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584383 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.642 local terms energy: -214.012241 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -56.557 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -569.525889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525889 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.581 local terms energy: -193.861572 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -48.284 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -386.516564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516564 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -102.299 Base-Backbone interact. energy: -0.890 local terms energy: -154.552713 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -307.042941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.042941 (E_RNA) where: Base-Base interactions energy: -167.051 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.182 local terms energy: -139.809705 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -225.308184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.308184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.308184 (E_RNA) where: Base-Base interactions energy: -108.543 where: short stacking energy: -56.024 Base-Backbone interact. energy: 0.649 local terms energy: -117.413624 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.304 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -184.659411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.659411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659411 (E_RNA) where: Base-Base interactions energy: -67.467 where: short stacking energy: -52.875 Base-Backbone interact. energy: -0.458 local terms energy: -116.734546 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -782.240703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.240703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.240703 (E_RNA) where: Base-Base interactions energy: -519.108 where: short stacking energy: -222.108 Base-Backbone interact. energy: 0.134 local terms energy: -263.266971 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -78.564 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -756.179691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.179691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.179691 (E_RNA) where: Base-Base interactions energy: -487.713 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.342 local terms energy: -268.124744 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -728.180436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.180436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.180436 (E_RNA) where: Base-Base interactions energy: -475.404 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.488 local terms energy: -252.288498 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -618.693421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.693421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.693421 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -186.091 Base-Backbone interact. energy: 0.010 local terms energy: -226.141654 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -606.270303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270303 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -187.387 Base-Backbone interact. energy: 1.567 local terms energy: -217.428263 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -596.479832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479832 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -179.314 Base-Backbone interact. energy: -1.183 local terms energy: -211.282415 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -306.739014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.739014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.739014 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.432 local terms energy: -145.731420 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -1.733 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -327.104833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.104833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.104833 (E_RNA) where: Base-Base interactions energy: -183.742 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.208 local terms energy: -143.154317 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -247.528373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.528373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.528373 (E_RNA) where: Base-Base interactions energy: -115.737 where: short stacking energy: -78.818 Base-Backbone interact. energy: 0.162 local terms energy: -131.952767 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -182.921535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.921535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.921535 (E_RNA) where: Base-Base interactions energy: -73.139 where: short stacking energy: -35.012 Base-Backbone interact. energy: -1.669 local terms energy: -108.113388 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: 9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -793.293089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.293089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.293089 (E_RNA) where: Base-Base interactions energy: -528.766 where: short stacking energy: -231.474 Base-Backbone interact. energy: 0.568 local terms energy: -265.095161 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -40.319 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: 225 Temperature: 0.950000 Total energy: -758.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.771609 (E_RNA) where: Base-Base interactions energy: -512.932 where: short stacking energy: -228.564 Base-Backbone interact. energy: -0.136 local terms energy: -245.703038 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -76.588 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -734.531051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.531051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.531051 (E_RNA) where: Base-Base interactions energy: -485.509 where: short stacking energy: -211.619 Base-Backbone interact. energy: -0.314 local terms energy: -248.708733 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -65.550 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -650.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165293 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -184.624 Base-Backbone interact. energy: -1.057 local terms energy: -237.265656 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -64.832 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -581.929597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929597 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -167.535 Base-Backbone interact. energy: 0.558 local terms energy: -200.581095 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -49.043 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -590.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591902 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.977 local terms energy: -207.883513 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -307.888406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.888406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.888406 (E_RNA) where: Base-Base interactions energy: -156.709 where: short stacking energy: -91.731 Base-Backbone interact. energy: 1.832 local terms energy: -153.011053 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -10.554 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -255.148225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.148225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148225 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -54.000 Base-Backbone interact. energy: 2.034 local terms energy: -123.459509 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -230.269505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.269505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.269505 (E_RNA) where: Base-Base interactions energy: -100.392 where: short stacking energy: -48.992 Base-Backbone interact. energy: -2.038 local terms energy: -127.839557 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: 6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -189.188781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.188781 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -51.807 Base-Backbone interact. energy: 2.973 local terms energy: -124.519865 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -806.181129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.181129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.181129 (E_RNA) where: Base-Base interactions energy: -541.242 where: short stacking energy: -232.054 Base-Backbone interact. energy: -1.016 local terms energy: -263.923104 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -753.175129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.175129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.175129 (E_RNA) where: Base-Base interactions energy: -512.065 where: short stacking energy: -214.342 Base-Backbone interact. energy: -0.126 local terms energy: -240.984011 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -68.932 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -717.091297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.091297 (E_RNA) where: Base-Base interactions energy: -478.530 where: short stacking energy: -213.457 Base-Backbone interact. energy: -0.507 local terms energy: -238.054227 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -62.691 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -634.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.822768 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -191.283 Base-Backbone interact. energy: -0.714 local terms energy: -218.083870 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -633.379271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.379271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.379271 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -190.281 Base-Backbone interact. energy: 1.111 local terms energy: -208.521181 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.456 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -600.858375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858375 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -176.144 Base-Backbone interact. energy: 0.203 local terms energy: -204.666625 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -55.424 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -271.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.192000 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.847 local terms energy: -150.215935 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -1.674 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -274.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253894 (E_RNA) where: Base-Base interactions energy: -125.189 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.721 local terms energy: -148.343512 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -192.840901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.840901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.840901 (E_RNA) where: Base-Base interactions energy: -76.711 where: short stacking energy: -51.830 Base-Backbone interact. energy: -2.171 local terms energy: -113.958996 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: 6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -194.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.266363 (E_RNA) where: Base-Base interactions energy: -68.379 where: short stacking energy: -48.152 Base-Backbone interact. energy: -2.386 local terms energy: -123.501519 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -776.634756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.634756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.634756 (E_RNA) where: Base-Base interactions energy: -532.722 where: short stacking energy: -221.194 Base-Backbone interact. energy: -1.017 local terms energy: -242.895957 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -73.280 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -758.878864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.878864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.878864 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -225.905 Base-Backbone interact. energy: -0.295 local terms energy: -244.039531 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -718.808336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.808336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.808336 (E_RNA) where: Base-Base interactions energy: -476.799 where: short stacking energy: -204.349 Base-Backbone interact. energy: -0.645 local terms energy: -241.364613 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -617.561647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.561647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.561647 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -174.900 Base-Backbone interact. energy: -1.182 local terms energy: -214.166597 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -617.952040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.952040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952040 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.389 local terms energy: -207.734149 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -585.515245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515245 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.510 local terms energy: -202.659648 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -332.242765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.242765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242765 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.453 local terms energy: -166.113202 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -268.567911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.567911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.567911 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -67.135 Base-Backbone interact. energy: 0.392 local terms energy: -147.168067 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -208.128985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.128985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128985 (E_RNA) where: Base-Base interactions energy: -79.130 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.814 local terms energy: -128.185095 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -190.967166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.967166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.967166 (E_RNA) where: Base-Base interactions energy: -76.041 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.694 local terms energy: -114.231413 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: 7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -767.321611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.321611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.321611 (E_RNA) where: Base-Base interactions energy: -507.630 where: short stacking energy: -211.889 Base-Backbone interact. energy: -0.725 local terms energy: -258.966491 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -72.499 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -772.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.409149 (E_RNA) where: Base-Base interactions energy: -517.434 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.942 local terms energy: -254.032852 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -75.380 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -712.714148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.714148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.714148 (E_RNA) where: Base-Base interactions energy: -483.506 where: short stacking energy: -203.526 Base-Backbone interact. energy: -1.544 local terms energy: -227.663945 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -646.083770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.083770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.083770 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -188.160 Base-Backbone interact. energy: -1.652 local terms energy: -213.169362 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -62.060 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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -634.788519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.788519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.788519 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -179.925 Base-Backbone interact. energy: 0.255 local terms energy: -218.749879 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -53.008 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -575.549320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549320 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -167.431 Base-Backbone interact. energy: -1.055 local terms energy: -192.632604 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -49.542 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -329.299966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299966 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -96.103 Base-Backbone interact. energy: -0.460 local terms energy: -155.139725 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -14.749 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -208.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.554335 (E_RNA) where: Base-Base interactions energy: -75.436 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.598 local terms energy: -132.520210 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -201.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.829165 (E_RNA) where: Base-Base interactions energy: -80.486 where: short stacking energy: -48.600 Base-Backbone interact. energy: 8.645 local terms energy: -129.988115 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: 7.688 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -192.726763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.726763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.726763 (E_RNA) where: Base-Base interactions energy: -73.614 where: short stacking energy: -51.260 Base-Backbone interact. energy: 0.870 local terms energy: -119.981887 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: 1.120 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -766.517436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.517436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.517436 (E_RNA) where: Base-Base interactions energy: -507.423 where: short stacking energy: -226.016 Base-Backbone interact. energy: -0.371 local terms energy: -258.723586 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -777.062718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062718 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -212.788 Base-Backbone interact. energy: -1.090 local terms energy: -251.477439 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -74.612 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -731.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.855845 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -219.557 Base-Backbone interact. energy: 0.387 local terms energy: -247.995851 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -657.249228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.249228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.249228 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.307 local terms energy: -230.649326 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -626.894064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.894064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.894064 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -184.490 Base-Backbone interact. energy: -0.972 local terms energy: -203.412890 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -557.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391913 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.570 local terms energy: -195.468086 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.643 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -309.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.096752 (E_RNA) where: Base-Base interactions energy: -152.929 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.085 local terms energy: -156.082612 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -241.114492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.114492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.114492 (E_RNA) where: Base-Base interactions energy: -77.824 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.219 local terms energy: -163.071658 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -230.736770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.736770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.736770 (E_RNA) where: Base-Base interactions energy: -99.683 where: short stacking energy: -75.453 Base-Backbone interact. energy: 3.193 local terms energy: -134.246954 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -198.047633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.047633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047633 (E_RNA) where: Base-Base interactions energy: -89.680 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.959 local terms energy: -107.408329 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -778.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.633132 (E_RNA) where: Base-Base interactions energy: -522.902 where: short stacking energy: -214.447 Base-Backbone interact. energy: -0.272 local terms energy: -255.459204 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -76.897 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -740.590865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.590865 (E_RNA) where: Base-Base interactions energy: -498.651 where: short stacking energy: -221.809 Base-Backbone interact. energy: -0.198 local terms energy: -241.742045 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -76.790 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -725.504870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.504870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.504870 (E_RNA) where: Base-Base interactions energy: -475.244 where: short stacking energy: -219.651 Base-Backbone interact. energy: -0.259 local terms energy: -250.002010 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -38.234 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -654.428582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428582 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -186.972 Base-Backbone interact. energy: -0.985 local terms energy: -243.221394 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -66.342 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -630.408431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.408431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.408431 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.783 local terms energy: -204.886291 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.703355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703355 (E_RNA) where: Base-Base interactions energy: -330.990 where: short stacking energy: -154.949 Base-Backbone interact. energy: -1.840 local terms energy: -200.873572 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -47.464 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -323.705409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.705409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.705409 (E_RNA) where: Base-Base interactions energy: -168.119 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.238 local terms energy: -155.347990 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -16.248 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -223.695026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.695026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.695026 (E_RNA) where: Base-Base interactions energy: -70.213 where: short stacking energy: -62.870 Base-Backbone interact. energy: 1.736 local terms energy: -155.217868 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -9.449 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -214.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.881647 (E_RNA) where: Base-Base interactions energy: -67.448 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.854 local terms energy: -146.579067 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -0.650 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -186.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.197448 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -48.998 Base-Backbone interact. energy: -1.278 local terms energy: -130.625374 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -779.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.631498 (E_RNA) where: Base-Base interactions energy: -524.820 where: short stacking energy: -228.459 Base-Backbone interact. energy: -0.521 local terms energy: -254.290568 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -81.319 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -749.025019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.025019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.025019 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -238.406 Base-Backbone interact. energy: -0.092 local terms energy: -253.218661 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -743.274924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.274924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.274924 (E_RNA) where: Base-Base interactions energy: -498.375 where: short stacking energy: -222.355 Base-Backbone interact. energy: -0.742 local terms energy: -244.157923 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -652.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.774790 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -191.225 Base-Backbone interact. energy: -2.430 local terms energy: -235.700467 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -603.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674241 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -159.986 Base-Backbone interact. energy: -1.683 local terms energy: -210.575309 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -47.597 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: 231 Temperature: 1.150000 Total energy: -574.213034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213034 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -146.570 Base-Backbone interact. energy: -1.054 local terms energy: -203.882343 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.320 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -334.460293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.460293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.460293 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.538 local terms energy: -180.545469 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -217.099814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099814 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.506 local terms energy: -141.320609 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: 6.771 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -203.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546131 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.592 local terms energy: -132.089937 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -5.297 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -220.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675734 (E_RNA) where: Base-Base interactions energy: -108.649 where: short stacking energy: -45.101 Base-Backbone interact. energy: 0.124 local terms energy: -112.151498 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: 7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -789.920177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.920177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.920177 (E_RNA) where: Base-Base interactions energy: -530.464 where: short stacking energy: -230.917 Base-Backbone interact. energy: 0.002 local terms energy: -259.458259 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -36.877 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -745.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.298288 (E_RNA) where: Base-Base interactions energy: -488.146 where: short stacking energy: -216.836 Base-Backbone interact. energy: 3.066 local terms energy: -260.217876 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -77.198 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -729.497671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.497671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.497671 (E_RNA) where: Base-Base interactions energy: -491.810 where: short stacking energy: -213.581 Base-Backbone interact. energy: -0.895 local terms energy: -236.792704 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -66.907 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -655.324882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.324882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.324882 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.036 local terms energy: -234.026482 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -610.384870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384870 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -173.781 Base-Backbone interact. energy: 0.808 local terms energy: -202.542116 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -51.108 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.107119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107119 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.856 local terms energy: -204.322246 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -45.884 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -308.701487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.701487 (E_RNA) where: Base-Base interactions energy: -165.486 where: short stacking energy: -79.996 Base-Backbone interact. energy: -1.345 local terms energy: -141.870858 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -6.889 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -230.886523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.886523 (E_RNA) where: Base-Base interactions energy: -88.657 where: short stacking energy: -65.202 Base-Backbone interact. energy: -1.189 local terms energy: -141.040944 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -3.494 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -238.273632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.273632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.273632 (E_RNA) where: Base-Base interactions energy: -102.679 where: short stacking energy: -39.162 Base-Backbone interact. energy: 0.407 local terms energy: -136.001942 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: 8.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -186.493223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.493223 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -37.976 Base-Backbone interact. energy: 0.100 local terms energy: -111.320493 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 11.594 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -798.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.594211 (E_RNA) where: Base-Base interactions energy: -540.139 where: short stacking energy: -238.837 Base-Backbone interact. energy: -0.006 local terms energy: -258.449885 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -85.010 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -741.621327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.621327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.621327 (E_RNA) where: Base-Base interactions energy: -482.933 where: short stacking energy: -215.075 Base-Backbone interact. energy: -0.773 local terms energy: -257.915514 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -38.001 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -717.702268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.702268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.702268 (E_RNA) where: Base-Base interactions energy: -467.564 where: short stacking energy: -211.952 Base-Backbone interact. energy: -1.242 local terms energy: -248.896562 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -660.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.212442 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.343 local terms energy: -225.133664 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -52.402 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -608.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102395 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -159.032 Base-Backbone interact. energy: 0.327 local terms energy: -214.404409 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -51.141 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -542.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.654151 (E_RNA) where: Base-Base interactions energy: -338.108 where: short stacking energy: -147.262 Base-Backbone interact. energy: 1.570 local terms energy: -206.115717 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -317.127021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.127021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.127021 (E_RNA) where: Base-Base interactions energy: -180.055 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.765 local terms energy: -136.306591 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -215.510770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.510770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.510770 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -49.493 Base-Backbone interact. energy: -0.784 local terms energy: -137.627253 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -194.573302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.573302 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.524 local terms energy: -145.323560 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 8.270 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -195.910539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.910539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.910539 (E_RNA) where: Base-Base interactions energy: -79.780 where: short stacking energy: -76.065 Base-Backbone interact. energy: -1.121 local terms energy: -115.008825 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -2.773 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -793.377323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.377323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.377323 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -235.128 Base-Backbone interact. energy: -1.002 local terms energy: -259.008622 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -82.004 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -734.748267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.748267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.748267 (E_RNA) where: Base-Base interactions energy: -486.072 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.737 local terms energy: -247.940064 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -718.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.237806 (E_RNA) where: Base-Base interactions energy: -478.990 where: short stacking energy: -209.425 Base-Backbone interact. energy: -2.699 local terms energy: -236.549108 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -66.045 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -648.254768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.254768 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.356 local terms energy: -231.309875 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -613.991152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.991152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.991152 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -184.508 Base-Backbone interact. energy: -2.001 local terms energy: -210.323439 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163651 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -154.213 Base-Backbone interact. energy: 4.937 local terms energy: -211.924083 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -40.894 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -322.316429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.316429 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -103.363 Base-Backbone interact. energy: -1.388 local terms energy: -155.054588 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -12.677 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -245.672733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.672733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.672733 (E_RNA) where: Base-Base interactions energy: -85.504 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.602 local terms energy: -159.566862 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -230.079468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.079468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.079468 (E_RNA) where: Base-Base interactions energy: -97.990 where: short stacking energy: -47.943 Base-Backbone interact. energy: -1.141 local terms energy: -130.948031 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: 6.114 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: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -185.547782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.547782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.547782 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -35.444 Base-Backbone interact. energy: -1.029 local terms energy: -135.252287 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -779.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.715104 (E_RNA) where: Base-Base interactions energy: -522.907 where: short stacking energy: -222.453 Base-Backbone interact. energy: -0.622 local terms energy: -256.185753 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -73.904 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -736.072315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.072315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.072315 (E_RNA) where: Base-Base interactions energy: -501.205 where: short stacking energy: -221.796 Base-Backbone interact. energy: -1.011 local terms energy: -233.856056 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -731.862685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.862685 (E_RNA) where: Base-Base interactions energy: -477.685 where: short stacking energy: -224.166 Base-Backbone interact. energy: 0.079 local terms energy: -254.257292 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -76.808 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -649.863803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.863803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.863803 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.102 local terms energy: -220.296162 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -628.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.464872 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -191.473 Base-Backbone interact. energy: 1.887 local terms energy: -222.162103 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.220558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220558 (E_RNA) where: Base-Base interactions energy: -349.711 where: short stacking energy: -162.313 Base-Backbone interact. energy: -1.750 local terms energy: -210.759743 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -331.234280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.234280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234280 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.951 local terms energy: -160.060608 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -17.766 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -222.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.363454 (E_RNA) where: Base-Base interactions energy: -67.922 where: short stacking energy: -55.135 Base-Backbone interact. energy: -2.952 local terms energy: -151.490008 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -210.788298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788298 (E_RNA) where: Base-Base interactions energy: -91.340 where: short stacking energy: -40.455 Base-Backbone interact. energy: 0.434 local terms energy: -119.882280 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -194.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.065624 (E_RNA) where: Base-Base interactions energy: -66.995 where: short stacking energy: -65.278 Base-Backbone interact. energy: 4.454 local terms energy: -131.525163 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -781.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.958771 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -230.044 Base-Backbone interact. energy: -0.520 local terms energy: -252.854574 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -74.112 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -750.342612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.342612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.342612 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.574 local terms energy: -235.088064 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -32.289 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -717.980084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.980084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.980084 (E_RNA) where: Base-Base interactions energy: -478.278 where: short stacking energy: -213.920 Base-Backbone interact. energy: 2.554 local terms energy: -242.255901 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -650.855707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.855707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.855707 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -192.312 Base-Backbone interact. energy: 2.114 local terms energy: -215.747231 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -54.725 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -632.813476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.813476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.813476 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -173.372 Base-Backbone interact. energy: -1.299 local terms energy: -208.114911 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.139744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139744 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.259 local terms energy: -207.378188 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -53.432 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -351.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328907 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -98.688 Base-Backbone interact. energy: 0.766 local terms energy: -157.470825 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -221.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.145510 (E_RNA) where: Base-Base interactions energy: -73.285 where: short stacking energy: -56.439 Base-Backbone interact. energy: -1.530 local terms energy: -146.330520 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -4.475 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: 236 Temperature: 1.300000 Total energy: -192.040459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.040459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.040459 (E_RNA) where: Base-Base interactions energy: -57.707 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.573 local terms energy: -133.760835 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: 5.896 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -185.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.401469 (E_RNA) where: Base-Base interactions energy: -60.804 where: short stacking energy: -46.808 Base-Backbone interact. energy: 0.600 local terms energy: -125.197512 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -792.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.693831 (E_RNA) where: Base-Base interactions energy: -534.591 where: short stacking energy: -237.562 Base-Backbone interact. energy: -1.089 local terms energy: -257.013815 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -757.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.976811 (E_RNA) where: Base-Base interactions energy: -500.456 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.319 local terms energy: -257.202229 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -78.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -722.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.173393 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -222.275 Base-Backbone interact. energy: -0.148 local terms energy: -237.930940 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -73.686 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -662.778165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.778165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.778165 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -193.023 Base-Backbone interact. energy: -0.632 local terms energy: -230.581436 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -37.245 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -644.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.882038 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -175.743 Base-Backbone interact. energy: 0.439 local terms energy: -221.408519 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -58.734 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -570.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073864 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.982 local terms energy: -206.380666 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -391.844862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.844862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844862 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.773 local terms energy: -154.594633 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -29.866 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -219.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.675574 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.915 local terms energy: -143.882840 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -6.298 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -211.035567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.035567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.035567 (E_RNA) where: Base-Base interactions energy: -94.566 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.697 local terms energy: -115.772587 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -180.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.734557 (E_RNA) where: Base-Base interactions energy: -54.223 where: short stacking energy: -40.685 Base-Backbone interact. energy: 2.033 local terms energy: -128.544586 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: 3.634 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -758.031890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.031890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.031890 (E_RNA) where: Base-Base interactions energy: -510.751 where: short stacking energy: -225.909 Base-Backbone interact. energy: -0.229 local terms energy: -247.051715 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -71.878 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -761.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.834457 (E_RNA) where: Base-Base interactions energy: -517.063 where: short stacking energy: -224.864 Base-Backbone interact. energy: -1.646 local terms energy: -243.125641 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -693.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.544936 (E_RNA) where: Base-Base interactions energy: -459.550 where: short stacking energy: -201.825 Base-Backbone interact. energy: -0.244 local terms energy: -233.751637 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -66.440 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -658.005655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.005655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.005655 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.716 local terms energy: -214.602791 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.383 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -628.408334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.408334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.408334 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -190.766 Base-Backbone interact. energy: -0.198 local terms energy: -225.560191 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -65.923 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.662176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662176 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.235 local terms energy: -196.302167 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -378.135859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.135859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135859 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -94.287 Base-Backbone interact. energy: 0.792 local terms energy: -181.353302 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -206.753593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.753593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.753593 (E_RNA) where: Base-Base interactions energy: -73.913 where: short stacking energy: -48.687 Base-Backbone interact. energy: -1.146 local terms energy: -131.694177 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: 3.965 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -203.933486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933486 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -42.788 Base-Backbone interact. energy: -0.944 local terms energy: -125.777943 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: 10.563 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -195.141965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.141965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.141965 (E_RNA) where: Base-Base interactions energy: -92.385 where: short stacking energy: -69.934 Base-Backbone interact. energy: 2.889 local terms energy: -105.646220 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -2.330 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -772.742312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.742312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.742312 (E_RNA) where: Base-Base interactions energy: -516.791 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.491 local terms energy: -255.460228 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -77.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -765.137660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.137660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.137660 (E_RNA) where: Base-Base interactions energy: -515.028 where: short stacking energy: -222.534 Base-Backbone interact. energy: 0.633 local terms energy: -250.742586 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -78.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -692.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.101835 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -206.006 Base-Backbone interact. energy: -0.826 local terms energy: -216.541458 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -69.478 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -639.339299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.339299 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.228 local terms energy: -225.938799 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -54.627 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -615.306444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306444 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -167.549 Base-Backbone interact. energy: 0.479 local terms energy: -204.593554 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225891 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -169.504 Base-Backbone interact. energy: -1.121 local terms energy: -190.683317 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -45.260 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -367.091101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091101 (E_RNA) where: Base-Base interactions energy: -208.098 where: short stacking energy: -109.452 Base-Backbone interact. energy: 0.499 local terms energy: -159.492594 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -223.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462002 (E_RNA) where: Base-Base interactions energy: -84.151 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.869 local terms energy: -138.441512 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -5.633 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -222.014677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.014677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.014677 (E_RNA) where: Base-Base interactions energy: -82.226 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.730 local terms energy: -139.058524 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -16.091 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -199.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.177138 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -53.057 Base-Backbone interact. energy: -1.413 local terms energy: -127.099333 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 4.177 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -784.088930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.088930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.088930 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -224.021 Base-Backbone interact. energy: -0.281 local terms energy: -258.161562 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -764.198024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.198024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.198024 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -232.060 Base-Backbone interact. energy: -0.738 local terms energy: -258.984283 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -73.356 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -696.306529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.306529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.306529 (E_RNA) where: Base-Base interactions energy: -456.326 where: short stacking energy: -212.688 Base-Backbone interact. energy: -0.185 local terms energy: -239.795032 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -644.788338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.788338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.788338 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -190.398 Base-Backbone interact. energy: -0.739 local terms energy: -215.248173 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -55.904 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -638.362503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.362503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.362503 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.628 local terms energy: -233.464436 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -542.512570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512570 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.733 local terms energy: -189.721823 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -363.139416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.139416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.139416 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -96.854 Base-Backbone interact. energy: 1.082 local terms energy: -161.685607 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -225.655410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.655410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655410 (E_RNA) where: Base-Base interactions energy: -86.737 where: short stacking energy: -62.474 Base-Backbone interact. energy: -1.394 local terms energy: -137.525057 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -199.271754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.271754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.271754 (E_RNA) where: Base-Base interactions energy: -66.604 where: short stacking energy: -39.313 Base-Backbone interact. energy: 5.233 local terms energy: -137.901120 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: 6.715 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -193.138505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.138505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.138505 (E_RNA) where: Base-Base interactions energy: -78.170 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.398 local terms energy: -114.570821 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: 3.595 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -790.323432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.323432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.323432 (E_RNA) where: Base-Base interactions energy: -542.047 where: short stacking energy: -222.602 Base-Backbone interact. energy: -0.605 local terms energy: -247.671859 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -75.378 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -752.664693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.664693 (E_RNA) where: Base-Base interactions energy: -509.977 where: short stacking energy: -235.923 Base-Backbone interact. energy: -0.902 local terms energy: -241.785999 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -718.357023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.357023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.357023 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -220.645 Base-Backbone interact. energy: -0.073 local terms energy: -237.509975 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -637.013382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.013382 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.621 local terms energy: -220.074343 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -55.257 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -606.202881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.202881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202881 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.693 local terms energy: -209.162583 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -535.603575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.603575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603575 (E_RNA) where: Base-Base interactions energy: -320.417 where: short stacking energy: -147.192 Base-Backbone interact. energy: 0.045 local terms energy: -215.231583 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -53.020 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -349.847431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847431 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.354 local terms energy: -158.802769 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -12.273 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -206.605994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.605994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.605994 (E_RNA) where: Base-Base interactions energy: -75.244 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.113 local terms energy: -131.249187 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: 7.736 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -203.189909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.189909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.189909 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -64.197 Base-Backbone interact. energy: 0.377 local terms energy: -134.573147 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -3.816 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -194.844702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.844702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.844702 (E_RNA) where: Base-Base interactions energy: -70.093 where: short stacking energy: -43.520 Base-Backbone interact. energy: 1.468 local terms energy: -126.220009 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: 10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -791.576663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.576663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.576663 (E_RNA) where: Base-Base interactions energy: -528.724 where: short stacking energy: -227.877 Base-Backbone interact. energy: -1.383 local terms energy: -261.469857 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -77.353 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -749.741711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.741711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.741711 (E_RNA) where: Base-Base interactions energy: -510.261 where: short stacking energy: -226.075 Base-Backbone interact. energy: -1.126 local terms energy: -238.355166 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -713.387073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.387073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.387073 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -211.624 Base-Backbone interact. energy: -1.314 local terms energy: -229.255678 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.194 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -647.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.211733 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -175.540 Base-Backbone interact. energy: 0.009 local terms energy: -219.724203 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -594.866624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866624 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.096 local terms energy: -209.134494 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -47.287 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: 242 Temperature: 1.150000 Total energy: -561.546993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546993 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -158.628 Base-Backbone interact. energy: -2.184 local terms energy: -201.661350 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -371.081533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.081533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.081533 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -101.090 Base-Backbone interact. energy: -1.290 local terms energy: -150.671499 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -18.187 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -217.051707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.051707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051707 (E_RNA) where: Base-Base interactions energy: -85.262 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.357 local terms energy: -131.433367 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -237.731136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.731136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.731136 (E_RNA) where: Base-Base interactions energy: -90.674 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.856 local terms energy: -146.201769 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -197.423904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.423904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.423904 (E_RNA) where: Base-Base interactions energy: -69.436 where: short stacking energy: -61.033 Base-Backbone interact. energy: -1.695 local terms energy: -126.293147 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -2.775 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -779.200235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.200235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.200235 (E_RNA) where: Base-Base interactions energy: -525.291 where: short stacking energy: -213.980 Base-Backbone interact. energy: -0.727 local terms energy: -253.182349 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -739.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.013232 (E_RNA) where: Base-Base interactions energy: -488.404 where: short stacking energy: -218.820 Base-Backbone interact. energy: -0.751 local terms energy: -249.858761 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -740.923416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923416 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -212.204 Base-Backbone interact. energy: 0.263 local terms energy: -242.527797 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -39.172 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -661.599715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.599715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.599715 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -183.696 Base-Backbone interact. energy: 0.667 local terms energy: -230.561438 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -61.493 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -649.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.106052 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -190.109 Base-Backbone interact. energy: 0.515 local terms energy: -229.450763 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -59.065 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -566.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134132 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -151.000 Base-Backbone interact. energy: -2.760 local terms energy: -197.961628 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -42.236 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -437.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.115240 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.196 local terms energy: -184.841205 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -216.947236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.947236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.947236 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.528 local terms energy: -135.992752 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 2.186 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -193.791574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.791574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.791574 (E_RNA) where: Base-Base interactions energy: -50.599 where: short stacking energy: -40.775 Base-Backbone interact. energy: -0.213 local terms energy: -142.979504 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -182.221987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.221987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.221987 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -50.370 Base-Backbone interact. energy: 0.480 local terms energy: -129.705196 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.269 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -790.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.627191 (E_RNA) where: Base-Base interactions energy: -523.272 where: short stacking energy: -217.211 Base-Backbone interact. energy: -0.714 local terms energy: -266.641146 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -719.951925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.951925 (E_RNA) where: Base-Base interactions energy: -479.929 where: short stacking energy: -207.365 Base-Backbone interact. energy: -0.384 local terms energy: -239.639380 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -64.667 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -737.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.284587 (E_RNA) where: Base-Base interactions energy: -493.416 where: short stacking energy: -225.165 Base-Backbone interact. energy: -0.776 local terms energy: -243.092328 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -661.367367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.367367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.367367 (E_RNA) where: Base-Base interactions energy: -450.619 where: short stacking energy: -200.412 Base-Backbone interact. energy: -0.165 local terms energy: -210.583861 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -609.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077130 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.787 local terms energy: -210.291351 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -50.958 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -573.141904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141904 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -160.620 Base-Backbone interact. energy: 0.981 local terms energy: -191.974771 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.732 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -434.570777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.570777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.570777 (E_RNA) where: Base-Base interactions energy: -258.143 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.709 local terms energy: -175.718512 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -205.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.276525 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -61.179 Base-Backbone interact. energy: 1.854 local terms energy: -139.441451 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: 3.385 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -205.377610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.377610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.377610 (E_RNA) where: Base-Base interactions energy: -77.301 where: short stacking energy: -61.743 Base-Backbone interact. energy: 1.501 local terms energy: -129.577186 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -187.873832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.873832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.873832 (E_RNA) where: Base-Base interactions energy: -63.477 where: short stacking energy: -57.430 Base-Backbone interact. energy: -1.605 local terms energy: -122.792465 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -782.332742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.332742 (E_RNA) where: Base-Base interactions energy: -519.238 where: short stacking energy: -221.811 Base-Backbone interact. energy: 0.249 local terms energy: -263.344192 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -725.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.646009 (E_RNA) where: Base-Base interactions energy: -490.026 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.043 local terms energy: -235.577133 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -736.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.395799 (E_RNA) where: Base-Base interactions energy: -492.298 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.286 local terms energy: -243.812387 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -633.959597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.959597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.959597 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -184.219 Base-Backbone interact. energy: -1.218 local terms energy: -223.141847 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -637.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.634167 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -189.333 Base-Backbone interact. energy: -1.351 local terms energy: -204.942276 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -56.565 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.942185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942185 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.317 local terms energy: -207.459390 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -42.063 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -434.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.797775 (E_RNA) where: Base-Base interactions energy: -269.677 where: short stacking energy: -122.100 Base-Backbone interact. energy: 2.562 local terms energy: -167.682655 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -209.597038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.597038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.597038 (E_RNA) where: Base-Base interactions energy: -84.055 where: short stacking energy: -53.373 Base-Backbone interact. energy: -1.165 local terms energy: -124.376880 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -9.972 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -203.909740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.909740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.909740 (E_RNA) where: Base-Base interactions energy: -75.407 where: short stacking energy: -68.045 Base-Backbone interact. energy: -1.750 local terms energy: -126.752140 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: 4.933 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -180.895064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895064 (E_RNA) where: Base-Base interactions energy: -56.274 where: short stacking energy: -46.721 Base-Backbone interact. energy: -1.800 local terms energy: -122.820604 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 1.020 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -806.018028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.018028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.018028 (E_RNA) where: Base-Base interactions energy: -536.093 where: short stacking energy: -221.422 Base-Backbone interact. energy: -0.505 local terms energy: -269.419439 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -77.415 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -735.235557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.235557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.235557 (E_RNA) where: Base-Base interactions energy: -491.014 where: short stacking energy: -222.370 Base-Backbone interact. energy: -0.617 local terms energy: -243.604506 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -73.995 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -725.292340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.292340 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -210.701 Base-Backbone interact. energy: -0.654 local terms energy: -248.432025 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -634.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.155704 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -183.927 Base-Backbone interact. energy: 0.697 local terms energy: -226.387390 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -56.635 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -633.651805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.651805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.651805 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -186.960 Base-Backbone interact. energy: -2.387 local terms energy: -220.504570 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -559.215981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.215981 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -152.728 Base-Backbone interact. energy: -1.341 local terms energy: -200.131987 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -41.924 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: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -404.043128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.043128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.043128 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -119.688 Base-Backbone interact. energy: 3.472 local terms energy: -181.023619 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -28.066 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -207.362263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.362263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.362263 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -70.804 Base-Backbone interact. energy: 1.018 local terms energy: -129.561746 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -208.258609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.258609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258609 (E_RNA) where: Base-Base interactions energy: -70.781 where: short stacking energy: -58.840 Base-Backbone interact. energy: 2.995 local terms energy: -140.472409 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: 1.103 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: 246 Temperature: 1.350000 Total energy: -176.520509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520509 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -38.778 Base-Backbone interact. energy: 1.114 local terms energy: -95.785545 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: 8.410 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -788.842864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.842864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.842864 (E_RNA) where: Base-Base interactions energy: -533.179 where: short stacking energy: -226.604 Base-Backbone interact. energy: -1.064 local terms energy: -254.599894 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -734.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.748189 (E_RNA) where: Base-Base interactions energy: -489.255 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.702 local terms energy: -244.791282 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -69.718 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -733.181831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.181831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.181831 (E_RNA) where: Base-Base interactions energy: -481.727 where: short stacking energy: -228.591 Base-Backbone interact. energy: -0.925 local terms energy: -250.530429 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -630.608498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.608498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.608498 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -178.205 Base-Backbone interact. energy: -1.503 local terms energy: -220.600099 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -618.287338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.287338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.287338 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -185.808 Base-Backbone interact. energy: -1.151 local terms energy: -205.675514 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -54.585 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -534.334114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334114 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -139.433 Base-Backbone interact. energy: -1.443 local terms energy: -202.347108 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -387.219541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.219541 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.846 local terms energy: -172.190989 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -209.290863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290863 (E_RNA) where: Base-Base interactions energy: -88.584 where: short stacking energy: -48.385 Base-Backbone interact. energy: -2.522 local terms energy: -118.184151 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -196.541973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.541973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.541973 (E_RNA) where: Base-Base interactions energy: -56.946 where: short stacking energy: -52.066 Base-Backbone interact. energy: -1.487 local terms energy: -138.108934 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: 3.309 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -204.919199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919199 (E_RNA) where: Base-Base interactions energy: -86.824 where: short stacking energy: -51.542 Base-Backbone interact. energy: -0.683 local terms energy: -117.412728 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: 8.665 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -765.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.615391 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -229.905 Base-Backbone interact. energy: 0.444 local terms energy: -261.988592 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -72.397 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -768.712187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.712187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.712187 (E_RNA) where: Base-Base interactions energy: -509.078 where: short stacking energy: -219.601 Base-Backbone interact. energy: -0.536 local terms energy: -259.098135 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -721.448772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.448772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.448772 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -209.072 Base-Backbone interact. energy: -0.206 local terms energy: -253.308830 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -616.403429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403429 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -171.440 Base-Backbone interact. energy: -1.921 local terms energy: -229.787758 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -639.529335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.529335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.529335 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.052 local terms energy: -221.122546 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -509.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606314 (E_RNA) where: Base-Base interactions energy: -331.841 where: short stacking energy: -140.569 Base-Backbone interact. energy: 0.121 local terms energy: -177.885948 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -399.118908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118908 (E_RNA) where: Base-Base interactions energy: -233.811 where: short stacking energy: -119.058 Base-Backbone interact. energy: 0.097 local terms energy: -165.405405 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -252.187727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.187727 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.459 local terms energy: -159.747066 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -1.439 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -204.287004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.287004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.287004 (E_RNA) where: Base-Base interactions energy: -61.028 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.794 local terms energy: -142.464463 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 2.807 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -197.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.585346 (E_RNA) where: Base-Base interactions energy: -68.137 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.529 local terms energy: -128.920094 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: 7.524 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -739.401398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.401398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.401398 (E_RNA) where: Base-Base interactions energy: -478.439 where: short stacking energy: -218.865 Base-Backbone interact. energy: -1.189 local terms energy: -259.772885 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -68.667 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -766.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683817 (E_RNA) where: Base-Base interactions energy: -513.517 where: short stacking energy: -225.088 Base-Backbone interact. energy: -0.402 local terms energy: -252.764311 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -78.849 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: 249 Temperature: 1.000000 Total energy: -716.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.293532 (E_RNA) where: Base-Base interactions energy: -462.379 where: short stacking energy: -206.129 Base-Backbone interact. energy: -2.760 local terms energy: -251.154555 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -73.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -626.008033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.008033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.008033 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.562 local terms energy: -217.002537 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -58.659 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -610.799293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799293 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -179.215 Base-Backbone interact. energy: -0.315 local terms energy: -213.545387 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -57.617 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -498.027984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027984 (E_RNA) where: Base-Base interactions energy: -316.781 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.337 local terms energy: -180.910208 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -31.708 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -400.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903084 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.388 local terms energy: -171.790508 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -202.409895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.409895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.409895 (E_RNA) where: Base-Base interactions energy: -75.230 where: short stacking energy: -59.099 Base-Backbone interact. energy: -1.337 local terms energy: -125.843069 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -230.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612323 (E_RNA) where: Base-Base interactions energy: -96.465 where: short stacking energy: -50.244 Base-Backbone interact. energy: -1.733 local terms energy: -132.415098 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -182.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.686878 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.208 local terms energy: -123.123991 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: 19.792 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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -778.107896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.107896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.107896 (E_RNA) where: Base-Base interactions energy: -525.605 where: short stacking energy: -222.314 Base-Backbone interact. energy: 0.325 local terms energy: -252.827849 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -78.921 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -724.080920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.080920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.080920 (E_RNA) where: Base-Base interactions energy: -484.133 where: short stacking energy: -205.106 Base-Backbone interact. energy: -0.480 local terms energy: -239.467326 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -735.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254339 (E_RNA) where: Base-Base interactions energy: -487.091 where: short stacking energy: -217.203 Base-Backbone interact. energy: -0.985 local terms energy: -247.178456 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -75.601 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -639.297975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.297975 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -185.180 Base-Backbone interact. energy: -1.183 local terms energy: -216.448726 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -623.252091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.252091 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -174.267 Base-Backbone interact. energy: 2.047 local terms energy: -212.760194 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -57.754 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -514.220273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220273 (E_RNA) where: Base-Base interactions energy: -330.964 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.697 local terms energy: -182.558747 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -34.504 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -383.192952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.192952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.192952 (E_RNA) where: Base-Base interactions energy: -228.452 where: short stacking energy: -111.270 Base-Backbone interact. energy: 1.658 local terms energy: -156.398852 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -213.085239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085239 (E_RNA) where: Base-Base interactions energy: -81.952 where: short stacking energy: -57.946 Base-Backbone interact. energy: -1.617 local terms energy: -129.516588 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -231.553489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.553489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.553489 (E_RNA) where: Base-Base interactions energy: -86.858 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.630 local terms energy: -144.064864 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -9.624 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -183.359645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359645 (E_RNA) where: Base-Base interactions energy: -46.182 where: short stacking energy: -42.855 Base-Backbone interact. energy: -1.033 local terms energy: -136.144492 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -781.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.216312 (E_RNA) where: Base-Base interactions energy: -521.793 where: short stacking energy: -222.652 Base-Backbone interact. energy: -0.634 local terms energy: -258.790040 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -755.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.736674 (E_RNA) where: Base-Base interactions energy: -512.374 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.260 local terms energy: -243.102813 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -73.493 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -704.048464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.048464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.048464 (E_RNA) where: Base-Base interactions energy: -465.561 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.012 local terms energy: -238.475921 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -625.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535858 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -182.919 Base-Backbone interact. energy: -0.138 local terms energy: -212.327007 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -48.530 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -628.537630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.537630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.537630 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -176.149 Base-Backbone interact. energy: 0.725 local terms energy: -213.469402 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -56.285 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -528.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353604 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -150.078 Base-Backbone interact. energy: 0.765 local terms energy: -198.346566 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -402.510713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.510713 (E_RNA) where: Base-Base interactions energy: -234.053 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.565 local terms energy: -167.892646 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -204.934646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.934646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.934646 (E_RNA) where: Base-Base interactions energy: -63.507 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.778 local terms energy: -140.649717 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: 4.360 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -215.112604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112604 (E_RNA) where: Base-Base interactions energy: -73.076 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.067 local terms energy: -142.103517 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -187.298415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.298415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.298415 (E_RNA) where: Base-Base interactions energy: -67.730 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.571 local terms energy: -118.996887 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 6.754 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -790.915608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.915608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.915608 (E_RNA) where: Base-Base interactions energy: -531.659 where: short stacking energy: -220.900 Base-Backbone interact. energy: -1.927 local terms energy: -257.329401 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -80.294 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -746.488959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.488959 (E_RNA) where: Base-Base interactions energy: -492.347 where: short stacking energy: -222.696 Base-Backbone interact. energy: -0.350 local terms energy: -253.791756 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -716.057708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.057708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.057708 (E_RNA) where: Base-Base interactions energy: -467.077 where: short stacking energy: -218.122 Base-Backbone interact. energy: -0.531 local terms energy: -248.449418 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -618.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414302 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -166.418 Base-Backbone interact. energy: -1.238 local terms energy: -199.218953 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -625.451640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.451640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.451640 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.491 local terms energy: -203.637024 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.433 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -547.015064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015064 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -141.077 Base-Backbone interact. energy: -1.567 local terms energy: -180.961232 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -34.178 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -383.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369815 (E_RNA) where: Base-Base interactions energy: -211.253 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.381 local terms energy: -171.735878 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -19.874 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -250.115284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.115284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.115284 (E_RNA) where: Base-Base interactions energy: -115.147 where: short stacking energy: -57.458 Base-Backbone interact. energy: 0.314 local terms energy: -135.281893 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -200.010752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010752 (E_RNA) where: Base-Base interactions energy: -72.621 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.945 local terms energy: -126.444807 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 3.350 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -188.847511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.847511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.847511 (E_RNA) where: Base-Base interactions energy: -59.932 where: short stacking energy: -33.804 Base-Backbone interact. energy: -1.217 local terms energy: -127.697979 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: 1.963 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -791.032820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.032820 (E_RNA) where: Base-Base interactions energy: -523.462 where: short stacking energy: -219.936 Base-Backbone interact. energy: -1.588 local terms energy: -265.982617 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -78.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -737.634289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.634289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.634289 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -214.375 Base-Backbone interact. energy: -0.160 local terms energy: -231.741044 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -709.437182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.437182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.437182 (E_RNA) where: Base-Base interactions energy: -467.624 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.712 local terms energy: -241.101058 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -69.798 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -634.940469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.940469 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -198.763 Base-Backbone interact. energy: -0.223 local terms energy: -209.445112 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -57.762 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -623.884858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.884858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.884858 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.392 local terms energy: -217.349412 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -548.915520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915520 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.430 local terms energy: -192.100692 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -34.987 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -424.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.205512 (E_RNA) where: Base-Base interactions energy: -252.628 where: short stacking energy: -123.058 Base-Backbone interact. energy: -1.217 local terms energy: -170.360828 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -251.444240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.444240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.444240 (E_RNA) where: Base-Base interactions energy: -121.747 where: short stacking energy: -78.388 Base-Backbone interact. energy: -1.035 local terms energy: -128.661558 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -0.168 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -205.998895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.998895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.998895 (E_RNA) where: Base-Base interactions energy: -84.980 where: short stacking energy: -66.292 Base-Backbone interact. energy: -1.810 local terms energy: -119.209199 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -201.200338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.200338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.200338 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -45.717 Base-Backbone interact. energy: -0.541 local terms energy: -134.961142 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -779.257079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.257079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.257079 (E_RNA) where: Base-Base interactions energy: -523.010 where: short stacking energy: -218.690 Base-Backbone interact. energy: -1.344 local terms energy: -254.903069 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -36.774 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -729.400791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.400791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.400791 (E_RNA) where: Base-Base interactions energy: -478.067 where: short stacking energy: -215.326 Base-Backbone interact. energy: -0.449 local terms energy: -250.884098 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -709.791664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.791664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.791664 (E_RNA) where: Base-Base interactions energy: -456.341 where: short stacking energy: -201.300 Base-Backbone interact. energy: 0.389 local terms energy: -253.839142 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -70.532 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -624.700264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.700264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.700264 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -172.419 Base-Backbone interact. energy: 0.960 local terms energy: -216.717360 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -622.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.092977 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -174.110 Base-Backbone interact. energy: -2.039 local terms energy: -203.184002 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -24.413 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -545.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015262 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -167.603 Base-Backbone interact. energy: 1.059 local terms energy: -184.167659 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -397.610303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.610303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.610303 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.225 local terms energy: -155.610453 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -7.847 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -273.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.320376 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.309 local terms energy: -134.940344 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -24.291 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -199.852808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.852808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.852808 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -52.566 Base-Backbone interact. energy: 1.550 local terms energy: -131.262857 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -2.832 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -196.541866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.541866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.541866 (E_RNA) where: Base-Base interactions energy: -57.543 where: short stacking energy: -53.901 Base-Backbone interact. energy: -0.977 local terms energy: -138.022198 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -776.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.097794 (E_RNA) where: Base-Base interactions energy: -532.168 where: short stacking energy: -221.511 Base-Backbone interact. energy: -0.214 local terms energy: -243.715979 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -78.636 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -742.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.107362 (E_RNA) where: Base-Base interactions energy: -502.457 where: short stacking energy: -218.514 Base-Backbone interact. energy: 0.168 local terms energy: -239.818323 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -67.190 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -725.390088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.390088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.390088 (E_RNA) where: Base-Base interactions energy: -494.738 where: short stacking energy: -224.516 Base-Backbone interact. energy: 2.866 local terms energy: -233.517848 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -74.348 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -624.480244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.480244 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -181.020 Base-Backbone interact. energy: -0.366 local terms energy: -218.443451 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -59.708 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -622.371832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.371832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.371832 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.538 local terms energy: -208.399390 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -558.594727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594727 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.729 local terms energy: -189.858530 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -349.289140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.289140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.289140 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.378 local terms energy: -159.151461 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -20.446 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -279.440552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440552 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.172 local terms energy: -148.725157 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -3.541 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -212.802444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802444 (E_RNA) where: Base-Base interactions energy: -75.388 where: short stacking energy: -46.718 Base-Backbone interact. energy: -1.249 local terms energy: -136.164558 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: 5.816 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -183.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428406 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.496 local terms energy: -130.934221 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: 11.599 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -773.829958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.829958 (E_RNA) where: Base-Base interactions energy: -511.010 where: short stacking energy: -209.297 Base-Backbone interact. energy: -0.346 local terms energy: -262.473442 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -739.284327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.284327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.284327 (E_RNA) where: Base-Base interactions energy: -491.625 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.987 local terms energy: -246.672274 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -70.642 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -701.586857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.586857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.586857 (E_RNA) where: Base-Base interactions energy: -457.854 where: short stacking energy: -190.264 Base-Backbone interact. energy: -1.073 local terms energy: -242.660006 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -640.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.751200 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -189.496 Base-Backbone interact. energy: -2.804 local terms energy: -214.356361 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -57.623 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -607.116884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116884 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.253 local terms energy: -206.176510 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -547.743495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743495 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -152.300 Base-Backbone interact. energy: -1.754 local terms energy: -185.032850 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -41.850 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -351.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.818941 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -96.062 Base-Backbone interact. energy: -1.455 local terms energy: -151.601280 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -286.811499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.811499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.811499 (E_RNA) where: Base-Base interactions energy: -130.337 where: short stacking energy: -61.302 Base-Backbone interact. energy: 2.204 local terms energy: -158.678412 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -201.925834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925834 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -48.130 Base-Backbone interact. energy: 1.818 local terms energy: -136.153437 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -197.163516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163516 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -36.149 Base-Backbone interact. energy: -0.597 local terms energy: -146.640926 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -29.034 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -782.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.027527 (E_RNA) where: Base-Base interactions energy: -520.566 where: short stacking energy: -216.425 Base-Backbone interact. energy: -1.612 local terms energy: -259.850015 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -77.266 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -706.196084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.196084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.196084 (E_RNA) where: Base-Base interactions energy: -468.859 where: short stacking energy: -203.664 Base-Backbone interact. energy: 0.364 local terms energy: -237.700910 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -752.620600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.620600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.620600 (E_RNA) where: Base-Base interactions energy: -506.971 where: short stacking energy: -216.968 Base-Backbone interact. energy: -0.237 local terms energy: -245.413328 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -607.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559793 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -171.245 Base-Backbone interact. energy: -1.143 local terms energy: -210.736953 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -53.258 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -608.552992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.552992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552992 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -167.643 Base-Backbone interact. energy: 0.226 local terms energy: -218.378064 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -58.736 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.683429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683429 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -153.579 Base-Backbone interact. energy: -2.139 local terms energy: -192.092816 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -34.569 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -380.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681132 (E_RNA) where: Base-Base interactions energy: -211.938 where: short stacking energy: -127.853 Base-Backbone interact. energy: -1.551 local terms energy: -167.192594 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -24.391 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -220.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807129 (E_RNA) where: Base-Base interactions energy: -76.280 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.496 local terms energy: -144.031171 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: 9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -196.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866404 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -51.930 Base-Backbone interact. energy: -0.023 local terms energy: -122.119279 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: 5.693 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -203.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.370257 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.843 local terms energy: -132.335689 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -1.672 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -762.245382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.245382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.245382 (E_RNA) where: Base-Base interactions energy: -505.082 where: short stacking energy: -225.727 Base-Backbone interact. energy: -0.969 local terms energy: -256.195104 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -689.486021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.486021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.486021 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -200.430 Base-Backbone interact. energy: -1.445 local terms energy: -252.384514 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -69.114 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -733.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.924965 (E_RNA) where: Base-Base interactions energy: -493.821 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.743 local terms energy: -239.360671 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -73.096 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -630.111169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.111169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.111169 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -187.620 Base-Backbone interact. energy: -0.824 local terms energy: -221.726270 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -626.217565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.217565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.217565 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.924 local terms energy: -218.447209 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -50.121 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -596.587869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587869 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -172.325 Base-Backbone interact. energy: 3.684 local terms energy: -214.921880 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -51.736 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -375.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485645 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.588 local terms energy: -173.339781 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -17.085 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -255.351823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351823 (E_RNA) where: Base-Base interactions energy: -118.358 where: short stacking energy: -74.787 Base-Backbone interact. energy: 0.998 local terms energy: -137.991940 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -12.635 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -201.918817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.918817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.918817 (E_RNA) where: Base-Base interactions energy: -61.481 where: short stacking energy: -59.983 Base-Backbone interact. energy: 0.020 local terms energy: -140.457505 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -190.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.118443 (E_RNA) where: Base-Base interactions energy: -72.956 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.257 local terms energy: -116.904932 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: 11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -779.569081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.569081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.569081 (E_RNA) where: Base-Base interactions energy: -523.948 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.791 local terms energy: -254.829914 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -76.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -708.191681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.191681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.191681 (E_RNA) where: Base-Base interactions energy: -457.210 where: short stacking energy: -218.639 Base-Backbone interact. energy: -0.585 local terms energy: -250.396470 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -717.872759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.872759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.872759 (E_RNA) where: Base-Base interactions energy: -478.430 where: short stacking energy: -206.447 Base-Backbone interact. energy: -0.946 local terms energy: -238.497458 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -71.626 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -644.290025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.290025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.290025 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -187.489 Base-Backbone interact. energy: 1.335 local terms energy: -218.019332 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -58.871 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -602.627371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627371 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -179.799 Base-Backbone interact. energy: -1.362 local terms energy: -208.755359 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -53.504 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -541.622639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622639 (E_RNA) where: Base-Base interactions energy: -344.859 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.645 local terms energy: -196.118824 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -36.857 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -346.152024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.152024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.152024 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.494 local terms energy: -156.084931 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -216.800080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.800080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.800080 (E_RNA) where: Base-Base interactions energy: -73.006 where: short stacking energy: -52.422 Base-Backbone interact. energy: -1.842 local terms energy: -141.951318 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -16.870 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -184.475524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.475524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.475524 (E_RNA) where: Base-Base interactions energy: -61.208 where: short stacking energy: -43.706 Base-Backbone interact. energy: 0.738 local terms energy: -124.005457 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: 14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -186.383988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383988 (E_RNA) where: Base-Base interactions energy: -55.806 where: short stacking energy: -49.599 Base-Backbone interact. energy: -1.437 local terms energy: -129.141048 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: 4.641 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -771.545831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.545831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.545831 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -230.506 Base-Backbone interact. energy: -0.234 local terms energy: -256.135922 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -712.957305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.957305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.957305 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -213.039 Base-Backbone interact. energy: -1.102 local terms energy: -244.427700 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -724.932519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.932519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.932519 (E_RNA) where: Base-Base interactions energy: -489.526 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.221 local terms energy: -235.185298 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -651.720715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.720715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.720715 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -179.232 Base-Backbone interact. energy: -0.444 local terms energy: -216.843270 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -61.894 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -593.525208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525208 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -157.825 Base-Backbone interact. energy: -1.630 local terms energy: -199.755511 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -549.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586139 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -153.144 Base-Backbone interact. energy: -1.656 local terms energy: -187.051217 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -337.573727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.573727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.573727 (E_RNA) where: Base-Base interactions energy: -179.349 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.939 local terms energy: -157.285630 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -15.454 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -231.989159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.989159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.989159 (E_RNA) where: Base-Base interactions energy: -91.826 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.759 local terms energy: -139.403881 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -203.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.539079 (E_RNA) where: Base-Base interactions energy: -76.664 where: short stacking energy: -50.370 Base-Backbone interact. energy: -1.631 local terms energy: -125.244331 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: 11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -191.002082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.002082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.002082 (E_RNA) where: Base-Base interactions energy: -58.132 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.444 local terms energy: -132.426009 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -3.246 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -776.438750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.438750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.438750 (E_RNA) where: Base-Base interactions energy: -517.752 where: short stacking energy: -217.928 Base-Backbone interact. energy: -1.395 local terms energy: -257.292589 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -72.280 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -727.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.307526 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -205.476 Base-Backbone interact. energy: -1.152 local terms energy: -239.863758 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -685.587544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.587544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.587544 (E_RNA) where: Base-Base interactions energy: -455.802 where: short stacking energy: -206.991 Base-Backbone interact. energy: -0.239 local terms energy: -229.546553 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -678.711710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.711710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.711710 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -206.842 Base-Backbone interact. energy: -0.715 local terms energy: -236.042262 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -33.074 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -602.686535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686535 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.878 local terms energy: -202.018134 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -52.148 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -549.389488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389488 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -195.845392 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -348.724905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.724905 (E_RNA) where: Base-Base interactions energy: -213.679 where: short stacking energy: -90.706 Base-Backbone interact. energy: -1.888 local terms energy: -133.157294 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -230.495632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.495632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.495632 (E_RNA) where: Base-Base interactions energy: -107.425 where: short stacking energy: -65.624 Base-Backbone interact. energy: 6.406 local terms energy: -129.476688 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: 3.950 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -207.694802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.694802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.694802 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -62.182 Base-Backbone interact. energy: 1.553 local terms energy: -141.037658 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -205.298226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.298226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298226 (E_RNA) where: Base-Base interactions energy: -73.759 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.719 local terms energy: -130.820476 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -2.201 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -776.871809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.871809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.871809 (E_RNA) where: Base-Base interactions energy: -513.597 where: short stacking energy: -235.146 Base-Backbone interact. energy: 0.272 local terms energy: -263.546639 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -42.167 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -744.807689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.807689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.807689 (E_RNA) where: Base-Base interactions energy: -491.799 where: short stacking energy: -218.310 Base-Backbone interact. energy: -0.609 local terms energy: -252.399540 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -75.044 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: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -690.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.054198 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -189.921 Base-Backbone interact. energy: 0.047 local terms energy: -238.536169 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -647.641144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.641144 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -188.035 Base-Backbone interact. energy: -0.052 local terms energy: -236.035637 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -564.943103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943103 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.074 local terms energy: -209.182093 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -532.587727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.587727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587727 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.260 local terms energy: -184.471881 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -35.601 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -353.869821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.869821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.869821 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -100.918 Base-Backbone interact. energy: 0.967 local terms energy: -170.501691 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -247.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148452 (E_RNA) where: Base-Base interactions energy: -95.011 where: short stacking energy: -52.358 Base-Backbone interact. energy: -1.347 local terms energy: -150.790079 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -213.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765120 (E_RNA) where: Base-Base interactions energy: -60.480 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.352 local terms energy: -152.932738 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -7.094 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -195.070037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.070037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.070037 (E_RNA) where: Base-Base interactions energy: -51.405 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.779 local terms energy: -142.885317 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: 1.903 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -762.275756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.275756 (E_RNA) where: Base-Base interactions energy: -501.433 where: short stacking energy: -220.532 Base-Backbone interact. energy: -0.810 local terms energy: -260.032708 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -76.600 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: 263 Temperature: 0.950000 Total energy: -754.063025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.063025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.063025 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -206.956 Base-Backbone interact. energy: -0.862 local terms energy: -243.293043 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -67.706 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -703.639141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.639141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.639141 (E_RNA) where: Base-Base interactions energy: -456.336 where: short stacking energy: -213.581 Base-Backbone interact. energy: -2.666 local terms energy: -244.637373 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -647.403579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.403579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.403579 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -178.781 Base-Backbone interact. energy: -1.534 local terms energy: -232.068890 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -553.691948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.691948 (E_RNA) where: Base-Base interactions energy: -336.004 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.555 local terms energy: -217.133430 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -524.893477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.893477 (E_RNA) where: Base-Base interactions energy: -340.415 where: short stacking energy: -138.253 Base-Backbone interact. energy: -1.401 local terms energy: -183.078211 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -319.432905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.432905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432905 (E_RNA) where: Base-Base interactions energy: -155.768 where: short stacking energy: -88.541 Base-Backbone interact. energy: 5.062 local terms energy: -168.726291 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -263.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.403573 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -68.446 Base-Backbone interact. energy: 0.781 local terms energy: -126.240517 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -0.590 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: 263 Temperature: 1.300000 Total energy: -199.662486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.662486 (E_RNA) where: Base-Base interactions energy: -73.180 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.460 local terms energy: -126.022555 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -185.730064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.730064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.730064 (E_RNA) where: Base-Base interactions energy: -50.189 where: short stacking energy: -42.149 Base-Backbone interact. energy: -1.891 local terms energy: -133.649935 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -763.250652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.250652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.250652 (E_RNA) where: Base-Base interactions energy: -493.961 where: short stacking energy: -228.749 Base-Backbone interact. energy: -0.530 local terms energy: -268.759643 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -79.337 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -755.261256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.261256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261256 (E_RNA) where: Base-Base interactions energy: -503.333 where: short stacking energy: -214.287 Base-Backbone interact. energy: -0.260 local terms energy: -251.668240 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -78.531 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -701.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.090101 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -210.831 Base-Backbone interact. energy: -1.960 local terms energy: -234.749498 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -68.688 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -634.493503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.493503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.493503 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -186.300 Base-Backbone interact. energy: -0.382 local terms energy: -220.975252 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -53.440 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -557.003448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003448 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.441 local terms energy: -194.529307 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -529.045926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045926 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -149.678 Base-Backbone interact. energy: -2.385 local terms energy: -167.460388 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -37.774 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -291.285289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285289 (E_RNA) where: Base-Base interactions energy: -138.297 where: short stacking energy: -83.558 Base-Backbone interact. energy: -1.278 local terms energy: -151.710766 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -6.274 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -303.887533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887533 (E_RNA) where: Base-Base interactions energy: -152.596 where: short stacking energy: -82.368 Base-Backbone interact. energy: -1.127 local terms energy: -150.164099 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -6.161 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -220.194606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.194606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.194606 (E_RNA) where: Base-Base interactions energy: -64.795 where: short stacking energy: -55.063 Base-Backbone interact. energy: 0.562 local terms energy: -155.961510 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -177.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369549 (E_RNA) where: Base-Base interactions energy: -47.993 where: short stacking energy: -44.238 Base-Backbone interact. energy: -1.298 local terms energy: -128.079216 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 11.256 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -756.209480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.209480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.209480 (E_RNA) where: Base-Base interactions energy: -499.900 where: short stacking energy: -214.172 Base-Backbone interact. energy: -0.721 local terms energy: -255.588192 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -768.511922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.511922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.511922 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -229.406 Base-Backbone interact. energy: 0.332 local terms energy: -261.533074 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -711.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.887322 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -223.521 Base-Backbone interact. energy: -0.339 local terms energy: -240.207006 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -646.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.871824 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -198.356 Base-Backbone interact. energy: 0.270 local terms energy: -229.428448 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -584.919646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919646 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -174.722 Base-Backbone interact. energy: -1.303 local terms energy: -220.983401 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -557.600506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600506 (E_RNA) where: Base-Base interactions energy: -366.688 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.285 local terms energy: -190.627905 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.666 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -309.213289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213289 (E_RNA) where: Base-Base interactions energy: -158.792 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.346 local terms energy: -150.074814 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -226.071256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.071256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.071256 (E_RNA) where: Base-Base interactions energy: -83.692 where: short stacking energy: -65.050 Base-Backbone interact. energy: -1.250 local terms energy: -141.129597 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: 2.769 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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -297.284796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.284796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.284796 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -74.713 Base-Backbone interact. energy: -1.941 local terms energy: -132.918530 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -4.435 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -195.126361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.126361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.126361 (E_RNA) where: Base-Base interactions energy: -82.153 where: short stacking energy: -68.241 Base-Backbone interact. energy: 0.339 local terms energy: -113.312780 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -757.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.927470 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -225.234 Base-Backbone interact. energy: -0.361 local terms energy: -251.622462 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -67.177 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -740.002531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.002531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.002531 (E_RNA) where: Base-Base interactions energy: -504.178 where: short stacking energy: -216.754 Base-Backbone interact. energy: -1.191 local terms energy: -234.633383 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -713.235585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.235585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.235585 (E_RNA) where: Base-Base interactions energy: -478.276 where: short stacking energy: -210.297 Base-Backbone interact. energy: -0.701 local terms energy: -234.259199 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -645.767839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.767839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.767839 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -179.423 Base-Backbone interact. energy: -1.217 local terms energy: -232.971086 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -61.161 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -569.753347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753347 (E_RNA) where: Base-Base interactions energy: -361.673 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.386 local terms energy: -207.694556 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.570 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -560.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070231 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.264 local terms energy: -193.491530 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -287.180523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.180523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.180523 (E_RNA) where: Base-Base interactions energy: -154.635 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.714 local terms energy: -131.830756 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -8.258 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -213.399978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.399978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.399978 (E_RNA) where: Base-Base interactions energy: -74.083 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.178 local terms energy: -139.139135 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -204.749115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.749115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.749115 (E_RNA) where: Base-Base interactions energy: -78.151 where: short stacking energy: -64.169 Base-Backbone interact. energy: 0.927 local terms energy: -127.525095 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -202.132011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.132011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132011 (E_RNA) where: Base-Base interactions energy: -99.509 where: short stacking energy: -69.347 Base-Backbone interact. energy: -1.601 local terms energy: -101.022713 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -2.091 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -760.235386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.235386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.235386 (E_RNA) where: Base-Base interactions energy: -502.572 where: short stacking energy: -222.289 Base-Backbone interact. energy: -1.040 local terms energy: -256.624161 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -770.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.826240 (E_RNA) where: Base-Base interactions energy: -517.388 where: short stacking energy: -211.580 Base-Backbone interact. energy: -0.048 local terms energy: -253.389688 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -721.814866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.814866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.814866 (E_RNA) where: Base-Base interactions energy: -483.852 where: short stacking energy: -216.977 Base-Backbone interact. energy: -0.284 local terms energy: -237.678901 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -639.571572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.571572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.571572 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -185.646 Base-Backbone interact. energy: -0.679 local terms energy: -224.492542 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -601.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635485 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -181.211 Base-Backbone interact. energy: -0.325 local terms energy: -196.167316 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.951 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -546.327725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327725 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -143.281 Base-Backbone interact. energy: 0.725 local terms energy: -212.451145 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -46.421 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -315.936806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936806 (E_RNA) where: Base-Base interactions energy: -156.910 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.767 local terms energy: -158.259983 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -12.286 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -227.328538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.328538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.328538 (E_RNA) where: Base-Base interactions energy: -87.466 where: short stacking energy: -71.383 Base-Backbone interact. energy: 0.277 local terms energy: -140.139803 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -2.358 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -209.690305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.690305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.690305 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -68.772 Base-Backbone interact. energy: -1.311 local terms energy: -138.917387 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: 1.098 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -195.876295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.876295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876295 (E_RNA) where: Base-Base interactions energy: -80.861 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.486 local terms energy: -114.529253 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: 0.650 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -773.729002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.729002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.729002 (E_RNA) where: Base-Base interactions energy: -529.655 where: short stacking energy: -222.233 Base-Backbone interact. energy: -0.125 local terms energy: -243.948708 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -76.067 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -767.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.655068 (E_RNA) where: Base-Base interactions energy: -520.532 where: short stacking energy: -232.690 Base-Backbone interact. energy: -0.274 local terms energy: -246.848857 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -72.903 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -711.284740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.284740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.284740 (E_RNA) where: Base-Base interactions energy: -477.029 where: short stacking energy: -222.432 Base-Backbone interact. energy: -0.981 local terms energy: -233.274815 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -635.377036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.377036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.377036 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -176.770 Base-Backbone interact. energy: -1.370 local terms energy: -232.202487 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -54.686 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.031372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031372 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.960 local terms energy: -203.621538 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -44.938 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -565.612917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612917 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.337 local terms energy: -200.947826 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -231.080523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.080523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.080523 (E_RNA) where: Base-Base interactions energy: -80.931 where: short stacking energy: -60.765 Base-Backbone interact. energy: 0.011 local terms energy: -150.159817 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -219.735616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.735616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.735616 (E_RNA) where: Base-Base interactions energy: -83.802 where: short stacking energy: -67.044 Base-Backbone interact. energy: -1.412 local terms energy: -134.522516 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -184.796349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.796349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.796349 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.451 local terms energy: -136.101850 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 7.329 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -176.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.177468 (E_RNA) where: Base-Base interactions energy: -49.973 where: short stacking energy: -44.203 Base-Backbone interact. energy: 4.340 local terms energy: -130.544049 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -777.446287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.446287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.446287 (E_RNA) where: Base-Base interactions energy: -511.949 where: short stacking energy: -198.280 Base-Backbone interact. energy: -1.610 local terms energy: -263.887590 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -42.619 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -756.200471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.200471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.200471 (E_RNA) where: Base-Base interactions energy: -503.100 where: short stacking energy: -221.544 Base-Backbone interact. energy: -2.006 local terms energy: -251.094503 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -75.397 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -707.802729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.802729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.802729 (E_RNA) where: Base-Base interactions energy: -477.859 where: short stacking energy: -214.465 Base-Backbone interact. energy: -0.893 local terms energy: -229.050550 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -654.887233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.887233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.887233 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -169.659 Base-Backbone interact. energy: 0.112 local terms energy: -238.837950 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -608.158459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158459 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -180.007 Base-Backbone interact. energy: -0.285 local terms energy: -199.243101 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -54.730 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -593.230213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230213 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -179.476 Base-Backbone interact. energy: 1.953 local terms energy: -204.921915 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -57.466 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -267.613376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613376 (E_RNA) where: Base-Base interactions energy: -118.777 where: short stacking energy: -69.087 Base-Backbone interact. energy: -1.079 local terms energy: -147.756574 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -11.581 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -227.939423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939423 (E_RNA) where: Base-Base interactions energy: -92.800 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.304 local terms energy: -134.835459 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -211.474869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474869 (E_RNA) where: Base-Base interactions energy: -88.075 where: short stacking energy: -76.660 Base-Backbone interact. energy: 0.074 local terms energy: -123.473535 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -192.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.053136 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -59.585 Base-Backbone interact. energy: -1.952 local terms energy: -123.864080 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -773.599150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.599150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.599150 (E_RNA) where: Base-Base interactions energy: -517.675 where: short stacking energy: -219.353 Base-Backbone interact. energy: -1.024 local terms energy: -254.899442 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -78.503 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: 270 Temperature: 0.950000 Total energy: -730.204775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.204775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.204775 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -207.915 Base-Backbone interact. energy: -1.349 local terms energy: -247.055445 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -649.870732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.870732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.870732 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -186.261 Base-Backbone interact. energy: -0.596 local terms energy: -219.569376 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -693.470452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.470452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.470452 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -200.751 Base-Backbone interact. energy: -0.190 local terms energy: -238.235699 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -591.864463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864463 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -167.943 Base-Backbone interact. energy: -2.360 local terms energy: -192.278364 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -549.799568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799568 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -151.284 Base-Backbone interact. energy: 0.240 local terms energy: -183.707162 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -39.023 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: 270 Temperature: 1.200000 Total energy: -221.649510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.649510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649510 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -85.363 Base-Backbone interact. energy: 1.584 local terms energy: -136.012365 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -5.278 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -296.576735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.576735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.576735 (E_RNA) where: Base-Base interactions energy: -148.336 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.832 local terms energy: -147.408654 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -14.053 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -196.100290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.100290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.100290 (E_RNA) where: Base-Base interactions energy: -67.363 where: short stacking energy: -47.927 Base-Backbone interact. energy: -0.873 local terms energy: -127.864329 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -7.503 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -188.483516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.483516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.483516 (E_RNA) where: Base-Base interactions energy: -66.782 where: short stacking energy: -56.162 Base-Backbone interact. energy: -0.161 local terms energy: -121.540413 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: 7.515 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -782.532174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.532174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.532174 (E_RNA) where: Base-Base interactions energy: -522.244 where: short stacking energy: -214.191 Base-Backbone interact. energy: 0.992 local terms energy: -261.280482 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -77.627 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: 271 Temperature: 0.950000 Total energy: -755.256834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.256834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.256834 (E_RNA) where: Base-Base interactions energy: -499.963 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.366 local terms energy: -254.927940 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -73.814 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -645.832666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.832666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.832666 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.691 local terms energy: -242.435549 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -65.049 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -696.997372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.997372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.997372 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -201.267 Base-Backbone interact. energy: -0.048 local terms energy: -226.514291 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -60.888 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -606.406925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406925 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -170.038 Base-Backbone interact. energy: -1.316 local terms energy: -215.285347 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -58.713 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -585.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922264 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.711 local terms energy: -209.288503 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -45.347 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: 271 Temperature: 1.200000 Total energy: -238.091216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.091216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.091216 (E_RNA) where: Base-Base interactions energy: -100.700 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.454 local terms energy: -136.937246 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -9.354 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -248.456059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.456059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.456059 (E_RNA) where: Base-Base interactions energy: -102.833 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.979 local terms energy: -144.644401 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -7.343 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -235.000674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.000674 (E_RNA) where: Base-Base interactions energy: -79.554 where: short stacking energy: -56.993 Base-Backbone interact. energy: -1.370 local terms energy: -154.076731 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -0.072 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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -187.235739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.235739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.235739 (E_RNA) where: Base-Base interactions energy: -68.468 where: short stacking energy: -44.327 Base-Backbone interact. energy: 1.829 local terms energy: -120.597271 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.408 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: 272 Temperature: 0.900000 Total energy: -776.106772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.106772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.106772 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -226.519 Base-Backbone interact. energy: 0.522 local terms energy: -254.854848 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -752.771302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.771302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.771302 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -219.804 Base-Backbone interact. energy: -0.412 local terms energy: -241.154662 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -74.411 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -702.402604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.402604 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -206.135 Base-Backbone interact. energy: 0.358 local terms energy: -234.102022 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -71.998 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -636.033138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.033138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.033138 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -191.002 Base-Backbone interact. energy: -0.458 local terms energy: -207.642795 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -56.192 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -619.461394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.461394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.461394 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -185.260 Base-Backbone interact. energy: -1.576 local terms energy: -205.049328 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -58.556 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -514.580909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580909 (E_RNA) where: Base-Base interactions energy: -331.190 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.425 local terms energy: -183.815350 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -22.225 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -272.522991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522991 (E_RNA) where: Base-Base interactions energy: -139.574 where: short stacking energy: -65.209 Base-Backbone interact. energy: 0.169 local terms energy: -133.118865 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: 1.266 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: 272 Temperature: 1.250000 Total energy: -210.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004001 (E_RNA) where: Base-Base interactions energy: -72.596 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.302 local terms energy: -137.105862 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -205.054754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.054754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.054754 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.195 local terms energy: -128.115538 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: 1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -209.257862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.257862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.257862 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -62.718 Base-Backbone interact. energy: 1.569 local terms energy: -132.180301 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -767.470541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.470541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.470541 (E_RNA) where: Base-Base interactions energy: -504.500 where: short stacking energy: -225.199 Base-Backbone interact. energy: 0.809 local terms energy: -263.779536 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -75.112 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -776.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.208354 (E_RNA) where: Base-Base interactions energy: -532.449 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.117 local terms energy: -243.642292 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -72.751 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -706.623792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.623792 (E_RNA) where: Base-Base interactions energy: -454.578 where: short stacking energy: -213.965 Base-Backbone interact. energy: -0.115 local terms energy: -251.931239 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -74.798 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -661.358257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.358257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.358257 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -197.200 Base-Backbone interact. energy: -0.730 local terms energy: -229.121329 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -632.518358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.518358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.518358 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -168.574 Base-Backbone interact. energy: 0.880 local terms energy: -227.929356 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -482.305197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.305197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.305197 (E_RNA) where: Base-Base interactions energy: -305.701 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.974 local terms energy: -175.630427 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -35.335 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -237.916995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916995 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -65.447 Base-Backbone interact. energy: -2.647 local terms energy: -132.009937 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -222.205178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.205178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.205178 (E_RNA) where: Base-Base interactions energy: -96.892 where: short stacking energy: -64.721 Base-Backbone interact. energy: 2.182 local terms energy: -127.495667 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -4.825 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -231.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692022 (E_RNA) where: Base-Base interactions energy: -93.293 where: short stacking energy: -65.099 Base-Backbone interact. energy: -1.504 local terms energy: -136.895322 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -195.430434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.430434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.430434 (E_RNA) where: Base-Base interactions energy: -76.848 where: short stacking energy: -42.394 Base-Backbone interact. energy: -1.066 local terms energy: -117.516015 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 11.205 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -770.873518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.873518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.873518 (E_RNA) where: Base-Base interactions energy: -512.964 where: short stacking energy: -230.193 Base-Backbone interact. energy: -0.367 local terms energy: -257.542192 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -769.499460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.499460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.499460 (E_RNA) where: Base-Base interactions energy: -526.950 where: short stacking energy: -225.173 Base-Backbone interact. energy: -0.106 local terms energy: -242.443113 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -73.241 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -715.590009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.590009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.590009 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -205.426 Base-Backbone interact. energy: -1.030 local terms energy: -246.391861 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -657.534345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.534345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.534345 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -179.215 Base-Backbone interact. energy: 0.741 local terms energy: -229.861374 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -56.618 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -592.615196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615196 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.229 local terms energy: -210.555823 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -489.875122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875122 (E_RNA) where: Base-Base interactions energy: -325.933 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.455 local terms energy: -163.486861 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -287.974202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.974202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.974202 (E_RNA) where: Base-Base interactions energy: -137.692 where: short stacking energy: -87.755 Base-Backbone interact. energy: 1.730 local terms energy: -152.011511 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -213.254863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.254863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.254863 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.328 local terms energy: -131.923726 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -1.892 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -207.023952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.023952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.023952 (E_RNA) where: Base-Base interactions energy: -81.372 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.542 local terms energy: -125.110026 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -201.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.001378 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -40.536 Base-Backbone interact. energy: 1.413 local terms energy: -141.028890 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: 6.023 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -773.043367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.043367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.043367 (E_RNA) where: Base-Base interactions energy: -525.148 where: short stacking energy: -231.216 Base-Backbone interact. energy: -1.673 local terms energy: -246.222057 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -37.918 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -749.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.604272 (E_RNA) where: Base-Base interactions energy: -520.154 where: short stacking energy: -215.634 Base-Backbone interact. energy: -0.907 local terms energy: -228.544018 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -70.475 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -716.108252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.108252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.108252 (E_RNA) where: Base-Base interactions energy: -473.086 where: short stacking energy: -217.935 Base-Backbone interact. energy: -0.744 local terms energy: -242.277804 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -71.439 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -617.897024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.897024 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.776 local terms energy: -208.844200 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -588.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281647 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.466 local terms energy: -211.410040 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -546.422743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422743 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -146.758 Base-Backbone interact. energy: 0.231 local terms energy: -203.394379 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -40.002 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: 275 Temperature: 1.200000 Total energy: -232.551470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.551470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.551470 (E_RNA) where: Base-Base interactions energy: -94.700 where: short stacking energy: -61.558 Base-Backbone interact. energy: -1.564 local terms energy: -136.287079 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -4.102 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -222.918769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.918769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.918769 (E_RNA) where: Base-Base interactions energy: -78.618 where: short stacking energy: -39.171 Base-Backbone interact. energy: 2.322 local terms energy: -146.622487 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.028 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -202.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.920072 (E_RNA) where: Base-Base interactions energy: -64.503 where: short stacking energy: -51.403 Base-Backbone interact. energy: -1.638 local terms energy: -136.778487 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -194.695065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.695065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.695065 (E_RNA) where: Base-Base interactions energy: -80.577 where: short stacking energy: -62.456 Base-Backbone interact. energy: 2.663 local terms energy: -116.780532 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: 3.622 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)